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| CAS No.: | 106-46-7 |
|---|---|
| Name: | 1,4-Dichlorobenzene |
| Article Data: | 249 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4Cl2 |
| Molecular Weight: | 147.004 |
| Synonyms: | 1, 4-Dichlorobenzene;Paramoth;p-Dichloorbenzeen [Dutch];p-Diclorobenzene [Italian];p-Dichloorbenzeen;Dichlorobenzene, p-, solid;Benzene, p-dichloro-;1,4-Diclorobenzene [Italian];Paradichlorobenzol;Santochlor;RCRA waste no. D027;Paracide;1,4-Dichlor-benzol [German];RCRA waste no. U072;Globol;NCI-C54955;Di-chloricide;Para crystals;Paradow;RCRA waste number U070;p-Dichlorobenzol;1, 4-Dichloorbenzeen;Parazene;Persia-Perazol;benzene, 1,4-dichloro-;Benzene, 1, 4-dichloro-;Dichlorobenzene;4-Dichlorobenzene;p-Dichlorbenzol [German];RCRA waste number U071;PDCB;Paradi;Evola;p-Diclorobenzene;Paranuggets;1,4-Dichloorbenzeen [Dutch];p-Dichlorbenzol;1,4-Diclorobenzene;1,4-Dichlor-benzol;Paradichlorbenzol [German]; |
| EINECS: | 203-400-5 |
| Density: | 1.297 g/cm3 |
| Melting Point: | 52-54 °C(lit.) |
| Boiling Point: | 174.1 °C at 760 mmHg |
| Flash Point: | 60.7 °C |
| Solubility: | Insoluble in water |
| Appearance: | colourless or white crystal |
| Hazard Symbols: |
 Xn, N, T, F
|
| Risk Codes: | 36-40-50/53-39/23/24/25-23/24/25-11 |
| Safety: | 36/37-46-60-61-45-16-7 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.99340 |
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| Conditions | Yield |
|---|---|
| With tetra(n-butyl)ammonium hydrogensulfate; hypochlorite In dichloromethane other iodoaromatics, intermediacy of iodyl compounds at short reaction times; | 100% |
| With tetra(n-butyl)ammonium hydrogensulfate; hypochlorite In dichloromethane 23-28 h; Yield given; | |
| Multi-step reaction with 2 steps 1: 3-chloro-benzenecarboperoxoic acid 2: copper(l) chloride / acetonitrile / 2 h / 80 °C View Scheme |
- 95-94-3
1,2,4,5-tetrachlorobenzene
A
- 106-46-7
para-dichlorobenzene
B
- 95-50-1
1,2-dichloro-benzene
C
- 541-73-1
1,3-Dichlorobenzene
D
- 71-43-2
benzene
| Conditions | Yield |
|---|---|
| With potassium hydroxide; hydrogen; palladium on activated charcoal In water at 50℃; for 0.92h; Yields of byproduct given; | A n/a B n/a C n/a D 98% |
| Conditions | Yield |
|---|---|
| palladium on activated charcoal In gas at 360℃; | 98% |
| Conditions | Yield |
|---|---|
| With trans-bis(glycinato)copper(II) monohydrate; tetramethlyammonium chloride In ethanol at 100℃; for 24h; Finkelstein Reaction; Schlenk technique; Inert atmosphere; | 95% |
| With sodium hypochlorite; (tetraphenylporphyrinato)nickel(II); benzyl tri-n-butylammonium bromide In chloroform at 25℃; for 0.5h; | 75% |
| With tetrachloromethane; chlorine Photolysis; | |
| With tetrachloromethane at 250℃; for 21h; Inert atmosphere; Autoclave; | 13 %Spectr. |
| With iron(III) chloride; sodium chloride In acetonitrile for 10h; Kinetics; Irradiation; Green chemistry; regioselective reaction; |
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; 2,2'-azobis(isobutyronitrile); hexamethylenetetramine at 54.9 - 64.9℃; for 2h; Thermodynamic data; Kinetics; Mechanism; activation energy; | 95% |
| With sulfuryl dichloride; 2,2'-azobis(isobutyronitrile); hexamethylenetetramine at 54.9 - 64.9℃; | 95% |
- 120-82-1
1,2,4-Trichlorobenzene
A
- 106-46-7
para-dichlorobenzene
B
- 95-50-1
1,2-dichloro-benzene
C
- 541-73-1
1,3-Dichlorobenzene
| Conditions | Yield |
|---|---|
| With radical anion of p,p'-di-tert-butylbiphenyl In tetrahydrofuran at -60℃; Product distribution; Rate constant; Mechanism; Irradiation; radical anion of naphthalene, different temperatures; | A 87.2% B 2.79% C 9.96% |
| With radical anion of p,p'-di-tert-butylbiphenyl In tetrahydrofuran at -70℃; Irradiation; | A 87.7% B 2.97% C 9.32% |
| With radical anion of p,p'-di-tert-butylbiphenyl In tetrahydrofuran at 45℃; Irradiation; | A 75.3% B 9.89% C 13.7% |
- 106-46-7
para-dichlorobenzene
| Conditions | Yield |
|---|---|
| With trichloroisocyanuric acid In water; ethyl acetate at 20℃; for 1h; Open flask; | 86% |
- 1204518-00-2
(4-chlorophenyl)(mesityl)iodonium trifluoromethanesulfonate
- 106-46-7
para-dichlorobenzene
| Conditions | Yield |
|---|---|
| With copper(l) chloride In acetonitrile at 80℃; for 2h; | 83% |
| Conditions | Yield |
|---|---|
| With iron sulfide; antimony(III) sulfide; chlorine at 35 - 55℃; under 760.051 Torr; Reagent/catalyst; Temperature; | A 7.2% B 80.7% C 3.1% |
| With hydrogenchloride; sodium peroxide In acetic acid at 78 - 80℃; for 3h; | A 12% B 79% C 6% |
| With chlorine at 40 - 60℃; under 760.051 Torr; for 1.75h; Reagent/catalyst; Temperature; | A 72.4% B 5.1% C 22% |
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide; sodium nitrite In N,N-dimethyl-formamide at 20℃; for 6h; | 80% |
| With tetrachloromethane; tert-Butyl thionitrate for 1h; Heating; | 40% |
| With tert.-butylnitrite; N-benzyl-N,N,N-triethylammonium chloride; copper dichloride; 10-camphorsulfonic acid In neat (no solvent) Time; Solvent; | 10% |
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Consensus Reports
Standards and Recommendations
ACGIH TLV: TWA 10 ppm, Confirmed Animal Carcinogen.
DFG MAK: 50 ppm (300 mg/m3)
DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD
NIOSH REL: (p-Dichlorobenzene): (1.7 ppm LOQ)
Analytical Methods
Specification
The 1,4-Dichlorobenzene is an organic compound with the formula C6H4Cl2. The IUPAC name of this chemical is 1,4-dichlorobenzene. With the CAS registry number 106-46-7, it is also named as Di-chloricide. The product's categories are Intermediates of Dyes and Pigments; Inorganic & Organic Chemicals; Organics; Analytical Chemistry; Standard Solution of Volatile Organic Compounds for Water & Soil Analysis; Standard Solutions (VOC); Alpha Sort; D; DAlphabetic; DIA - DICPesticides; Fumigants; Insecticides; Volatiles/ Semivolatiles; Pesticides & Metabolites; Aryl; C6; Halogenated Hydrocarbons; Alphabetic; DIA - DIC. Besides, it is a colourless or white crystal, which should be stored in a cool and well-ventilated place. It is used to control moths, moulds and mildew. It is used as a disinfectant in waste containers and restrooms and is the characteristic smell associated with urinal cakes.
Physical properties about 1,4-Dichlorobenzene are:
(1)ACD/LogP: 3.34; (2)ACD/LogD (pH 5.5): 3.34; (3)ACD/LogD (pH 7.4): 3.34; (4)ACD/BCF (pH 5.5): 201.98; (5)ACD/BCF (pH 7.4): 201.98; (6)ACD/KOC (pH 5.5): 1555.05; (7)ACD/KOC (pH 7.4): 1555.05; (8)Index of Refraction: 1.548; (9)Molar Refractivity: 36.04 cm3; (10)Molar Volume: 113.3 cm3; (11)Polarizability: 14.28×10-24cm3; (12)Surface Tension: 36.7 dyne/cm; (13)Density: 1.297 g/cm3; (14)Flash Point: 60.7 °C; (15)Enthalpy of Vaporization: 39.36 kJ/mol; (16)Boiling Point: 174.1 °C at 760 mmHg; (17)Vapour Pressure: 1.64 mmHg at 25°C.
Preparation of 1,4-Dichlorobenzene:
this chemical is produced by chlorination of benzene using ferric chloride as a catalyst:
C6H6 + 2 Cl2 → C6H4Cl2 + 2 HCl
Uses of p-Dichlorobenzene:
it can be used to produce 1,2,4,5-tetrabromo-3,6-dichloro-benzene. It will need reagent iron and bromine.
Safety informationg of 1,4-Dichlorobenzene:
When you are using this chemical, please be cautious about it as the following:It is highly flammable and very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. If swallowed, seek medical advice immediately and show this container or label. Please keep container tightly closed and keep away from sources of ignition - No smoking. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes. When you are using it, wear suitable protective clothing and gloves. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). This material and its container must be disposed of as hazardous waste.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1Cl)Cl
(2)InChI: InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
(3)InChIKey: OCJBOOLMMGQPQU-UHFFFAOYSA-N
The toxicity data of 1,4-Dichlorobenzene is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LCLo | inhalation | 37gm/m3/30M (37000mg/m3) | BEHAVIORAL: GENERAL ANESTHETIC | Yakkyoku. Pharmacy. Vol. 38, Pg. 1045, 1987. |
| guinea pig | LDLo | oral | 2800mg/kg (2800mg/kg) | AMA Archives of Industrial Health. Vol. 14, Pg. 138, 1956. | |
| human | LDLo | oral | 857mg/kg (857mg/kg) | "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 210, 1969. | |
| human | LDLo | unreported | 357mg/kg (357mg/kg) | Yakkyoku. Pharmacy. Vol. 31, Pg. 1499, 1980. | |
| human | TDLo | oral | 300mg/kg (300mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 851, 1966. |
| mammal (species unspecified) | LC50 | inhalation | 12gm/m3 (12000mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988. | |
| mammal (species unspecified) | LD50 | oral | 2600mg/kg (2600mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988. | |
| man | LDLo | unreported | 221mg/kg (221mg/kg) | "Poisoning; Toxicology, Symptoms, Treatments," 2nd ed., Arena, J.M., Springfield, IL, C.C. Thomas, 1970Vol. 2, Pg. 73, 1970. | |
| mouse | LD50 | intraperitoneal | 2gm/kg (2000mg/kg) | Mutagenesis. Vol. 2, Pg. 111, 1987. | |
| mouse | LD50 | oral | 2950mg/kg (2950mg/kg) | Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 183, 1973. | |
| mouse | LD50 | subcutaneous | 5145mg/kg (5145mg/kg) | BEHAVIORAL: TREMOR | Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 20, Pg. 772, 1973. |
| rabbit | LD50 | oral | 2830mg/kg (2830mg/kg) | Yakkyoku. Pharmacy. Vol. 29, Pg. 453, 1978. | |
| rabbit | LD50 | skin | > 2gm/kg (2000mg/kg) | Special Publication of the Entomological Society of America. Vol. 78-1, Pg. 18, 1978. | |
| rat | LD50 | intraperitoneal | 2562mg/kg (2562mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 124, 1949. | |
| rat | LD50 | oral | 500mg/kg (500mg/kg) | World Review of Pest Control. Vol. 9, Pg. 119, 1970. | |
| rat | LD50 | skin | > 6gm/kg (6000mg/kg) | Fundamental and Applied Toxicology. Vol. 7, Pg. 299, 1986. |