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Cas Database |
| Name |
Isophthaloyl dichloride |
EINECS | 202-774-7 |
| CAS No. | 99-63-8 | Density | 1.427 g/cm3 |
| PSA | 34.14000 | LogP | 2.44460 |
| Solubility | reacts with water | Melting Point |
43-44 °C(lit.) |
| Formula | C8H4Cl2O2 | Boiling Point | 276.7 °C at 760 mmHg |
| Molecular Weight | 203.025 | Flash Point | 131.9 °C |
| Transport Information | UN 3261 8/PG 2 | Appearance | white crystalline mass |
| Safety | 26-36/37/39-45-7/8-24/25 | Risk Codes | 21-34-37 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
Isophthaloylchloride (6CI,8CI);Isophthalic acidchloride;Isophthalic acid dichloride;1,3-Benzenedicarbonyl chloride;1,3-Bis(chlorocarbonyl)benzene;1,3-Di(chlorocarbonyl)benzene;Isophthalic chloride;Isophthaloyldichloride;Isophthalyl chloride;Isothaloyl chloride;NSC 41884;m-Benzenedicarbonyl chloride;m-Phthalic dichloride;m-Phthaloylchloride;m-Phthaloyl dichloride;Isophthaloyl Chloride;Isophthaloyl dichloride; |
Article Data | 121 |
Isophthaloyl dichloride Synthetic route
| Conditions | Yield |
|---|---|
| With thionyl chloride at 80℃; for 4h; | 100% |
| With thionyl chloride In N,N-dimethyl acetamide; acetonitrile at 120℃; for 1h; Solvent; Large scale; | 99.4% |
| With thionyl chloride In N,N-dimethyl-formamide | 98% |
- 75-44-5
phosgene
- 121-91-5
isophthalic acid
A
- 1459-93-4
dimethyl Isophthalate
B
- 99-63-8
benzene-1,3-dicarbonyl dichloride
| Conditions | Yield |
|---|---|
| With pyridine In dichloromethane | A n/a B 100% |
| Conditions | Yield |
|---|---|
| Stage #1: m-xylene With N-hydroxyphthalimide; cobalt(II) phthalocyanine; μ-oxo[manganese(III) tetraphenylporphine]2; oxygen at 135℃; under 3750.38 Torr; Stage #2: With thionyl chloride Reagent/catalyst; Temperature; Pressure; | A 8.4% B 65.7% |
| Stage #1: m-xylene With manganese(IV) oxide; oxygen; cobalt(II) diacetate tetrahydrate at 156℃; under 7500.75 Torr; Stage #2: With thionyl chloride Reagent/catalyst; Temperature; Pressure; | A 58% B 25% |
| Conditions | Yield |
|---|---|
| With chlorine at 220℃; |
| Conditions | Yield |
|---|---|
| With water; iron(III) chloride at 130℃; | |
| With titanium(IV) oxide at 270℃; | |
| With maleic acid; zinc(II) chloride at 130℃; | |
| With iron(III) chloride at 110℃; for 1h; Temperature; | |
| With iron(III) chloride; isophthalic acid In melt at 100 - 110℃; |
| Conditions | Yield |
|---|---|
| at 130℃; | |
| at 130℃; |
- 121-91-5
isophthalic acid
- 881-99-2
1,3-bis-trichloromethyl-benzene
- 99-63-8
benzene-1,3-dicarbonyl dichloride
| Conditions | Yield |
|---|---|
| iron(III) chloride In benzene at 80℃; Rate constant; Kinetics; Mechanism; activation energy, reaction order; |
- 64-17-5
ethanol
- 121-91-5
isophthalic acid
A
- 2425-96-9
diethyl 3,3'-(1,3,4-oxadiazole-2,5-diyl)dibenzoate
B
- 99-63-8
benzene-1,3-dicarbonyl dichloride
| Conditions | Yield |
|---|---|
| Yield given. Multistep reaction; | A n/a B 4.2 g |
- 99-63-8
benzene-1,3-dicarbonyl dichloride
| Conditions | Yield |
|---|---|
| With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane 1.) 0 deg C, 1 h, 2.) RT, 1 h; |
Isophthaloyl dichloride Consensus Reports
Isophthaloyl dichloride Specification
Isophthaloyl dichloride, with the CAS NO.99-63-8, is also called Isophthalic acid dichloride; Benzene-1,3-dicarboxylic acid dichloride; 1,3-Benzenedicarbonyl chloride; m-Benzenedicarbonyl chloride; m-Phthalic dichloride. Isophthaloyl dichloride is often used as Intermediate for polymers.
Physical properties about Isophthaloyl dichloride are: (1)ACD/LogP: 1.64; (2)ACD/LogD (pH 5.5): 1.64; (3)ACD/LogD (pH 7.4): 1.64; (4)ACD/BCF (pH 5.5): 10.39; (5)ACD/BCF (pH 7.4): 10.39; (6)ACD/KOC (pH 5.5): 185.91; (7)ACD/KOC (pH 7.4): 185.91; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.571; (11)Molar Refractivity: 46.741 cm3; (12)Molar Volume: 142.25 cm3; (13)Polarizability: 18.53 10-24cm3; (14)Surface Tension: 48.2719993591309 dyne/cm; (15)Density: 1.427 g/cm3; (16)Flash Point: 131.919 °C ; (17)Enthalpy of Vaporization: 51.522 kJ/mol; (18)Boiling Point: 276.701 °C at 760 mmHg; (19)Vapour Pressure: 0.00499999988824129 mmHg at 25°C
When you are using Isophthaloyl dichloride, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable protective clothing, gloves and eye/face protection;
3. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
4. Keep container tightly closed and dry;
5. Avoid contact with skin and eyes;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H;
(2)InChIKey=FDQSRULYDNDXQB-UHFFFAOYSA-N;
(3)Smilesc1(cc(ccc1)C(=O)Cl)C(=O)Cl
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 2221mg/kg (2221mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: FOOD INTAKE (ANIMAL) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(7), Pg. 75, 1982. |
| rabbit | LD50 | oral | 1175mg/kg (1175mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: FOOD INTAKE (ANIMAL) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(7), Pg. 75, 1982. |
| rabbit | LD50 | skin | 1410mg/kg (1410mg/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. | |
| rat | LC | inhalation | > 31gm/m3/4H (31000mg/m3) | National Technical Information Service. Vol. OTS0533736, | |
| rat | LD50 | oral | 2200mg/kg (2200mg/kg) | "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 475, 1969. |
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