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| CAS No.: | 618-48-4 |
|---|---|
| Name: | 3-CHLOROBENZAMIDE |
| Molecular Structure: | |
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| Formula: | C7H6ClNO |
| Molecular Weight: | 155.584 |
| Synonyms: | Benzamide,m-chloro- (6CI,7CI,8CI);3-Chlorobenzamide;m-Chlorobenzamide; |
| EINECS: | 210-554-7 |
| Density: | 1.295 g/cm3 |
| Melting Point: | 133-137 °C |
| Boiling Point: | 273.7 °C at 760 mmHg |
| Flash Point: | 119.4 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 43.09000 |
| LogP: | 2.13920 |
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| Conditions | Yield |
|---|---|
| With water; potassium carbonate at 150℃; for 0.25h; Microwave irradiation; | 99% |
| With C12H24O16Ru3*2H2O In water at 110℃; for 1h; Catalytic behavior; Schlenk technique; Inert atmosphere; Autoclave; | 99% |
| With polystyrene-triethylenetetramine anchored ruthenium(II) complex; air In water at 90℃; for 7h; Green chemistry; | 95% |
| Conditions | Yield |
|---|---|
| With hydroxylamine; copper diacetate In water at 110℃; for 48h; | 97% |
| With aluminum oxide; hydroxylamine hydrochloride; methanesulfonyl chloride; water at 100℃; for 1h; | 95% |
| With tert.-butylhydroperoxide; ammonium hydroxide In water at 80℃; for 12h; | 92% |
- 3717-33-7, 34158-71-9, 4006-79-5
(E)-3-chlorobenzaldehyde oxime
- 618-48-4
3-chlorobenzamide
| Conditions | Yield |
|---|---|
| With aluminum oxide; water; methanesulfonyl chloride at 100℃; for 0.333333h; | 97% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In toluene at 150℃; for 0.166667h; microwave irradiation; | A 2% B 96% |
| With potassium hydroxide; cetyltrimethylammonim bromide In toluene at 100℃; for 0.166667h; microwave irradiation; | A 88% B 10% |
- 34158-71-9
3-chlorobenzaldehyde oxime
- 618-48-4
3-chlorobenzamide
| Conditions | Yield |
|---|---|
| With C55H45ClN5P2Ru(1+)*Cl(1-) In water at 110℃; for 12h; Sealed tube; | 95% |
| With zinc(II) chloride In n-heptane for 18h; Reflux; | 91% |
| With Cu(II) on nano silica functionalized triazine dendrimer In water at 20℃; for 1h; Beckmann Rearrangement; Green chemistry; | 91% |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; ammonia; oxygen In water; N,N-dimethyl-formamide at 80℃; under 1520.1 Torr; for 5h; Green chemistry; | 95% |
| With tert.-butylhydroperoxide; ammonium hydroxide In water at 100℃; for 16h; | 89% |
| With ammonium hydroxide; cryptomelane; oxygen In 1,4-dioxane at 130℃; under 2280.15 Torr; for 3h; Autoclave; Green chemistry; | > 99 %Chromat. |
| Conditions | Yield |
|---|---|
| With pyridine; urea for 0.00555556h; microwave irradiation; | 93% |
| With 1H-imidazole; urea for 0.0555556h; microwave irradiation; | 86% |
| With ammonium chloride; triethylamine at 20℃; for 0.0166667h; | 82% |
| Conditions | Yield |
|---|---|
| With water; oxygen at 140℃; under 3800.26 Torr; for 10h; | A 92% B n/a |
| Conditions | Yield |
|---|---|
| With manganese(IV) oxide In dichloromethane at 40℃; under 760.051 Torr; for 24h; Molecular sieve; | 92% |
| With (carbonyl)(chloro)(hydrido)tris(triphenylphosphine)ruthenium(II); potassium tert-butylate In tert-butyl alcohol at 70℃; for 12h; | 92% |
| With manganese(IV) oxide at 130℃; under 4560.31 Torr; for 3h; | 87% |
- 618-48-4
3-chlorobenzamide
| Conditions | Yield |
|---|---|
| With trichloroisocyanuric acid In water; ethyl acetate at 80℃; for 6h; Open flask; | 89% |
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Specification
The Benzamide, 3-chloro-, with the CAS registry number of 618-48-4, is also known as m-Chlorobenzamide. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Anilines, Amides & Amines; Chlorine Compounds. Its EINECS registry number is 210-554-7. This chemical's molecular formula is C7H6ClNO and molecular weight is 155.58. What's more, its IUPAC name is 3-Chlorobenzamide. This chemical's classification code is Drug / Therapeutic Agent. In addition, it must be stored in airtight containers and placed in a dry, cool and well-ventilated place. Meanwhile, it should avoid contact with oxidant.
Physical properties about Benzamide, 3-chloro- are: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 8.27; (6)ACD/BCF (pH 7.4): 8.27; (7)ACD/KOC (pH 5.5): 157.92; (8)ACD/KOC (pH 7.4): 157.92; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 40.07 cm3; (15)Molar Volume: 120 cm3; (16)Polarizability: 15.88×10-24 cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.295 g/cm3; (19)Flash Point: 119.4 °C; (20)Enthalpy of Vaporization: 51.21 kJ/mol; (21)Boiling Point: 273.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00563 mmHg at 25 °C; (23)Melting Point: 133-137 °C.
Preparation: this chemical is prepared by reaction of Urea with 3-Chloro-benzoic acid. The reaction needs reagent HCOOH. The reaction time is 2 hours with reaction temperature of 130-180 °C. The yield is about 51 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 3-Chloro-benzonitrile at heating. The reaction needs reagent 2-(Trifluoroacetyloxy)pyridine and solvent Acetonitrile. The reaction time is 5 hours. The yield is about 77 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. Hence, you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1cc(Cl)ccc1)N
(2) InChI: InChI=1/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
(3) InChIKey: MJTGQALMWUUPQM-UHFFFAOYAL
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LD50 | unreported | 1gm/kg (1000mg/kg) | Pharmaceutical Chemistry Journal Vol. 28, Pg. 335, 1994. |