-
Name
4-CHLORO-2-(CHLOROSULFONYL) BENZOIC ACID METHYL ESTER
- EINECS 286-858-9
- CAS No. 85392-01-4
- Article Data7
- CAS DataBase
- Density 1.529 g/cm3
- Solubility
- Melting Point
- Formula C8H6Cl2O4S
- Boiling Point 376 °C at 760 mmHg
- Molecular Weight 269.105
- Flash Point 181.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4-CHLORO-2-(CHLOROSULFONYL) BENZOIC ACID METHYL ESTER;methyl 4-chloro-2-(chlorosulphonyl)benzoate;methyl 4-chloro-2-(chlorosulfonyl)benzoate;Einecs 286-858-9;4-CHLORO-2-(CHLOROSU
- PSA 68.82000
- LogP 3.13490
Methyl 4-chloro-2-(chlorosulfonyl)benzoate Specification
The Methyl 4-chloro-2-(chlorosulfonyl)benzoate is an organic compound with the formula C8H6Cl2O4S. The IUPAC name of this chemical is methyl 4-chloro-2-chlorosulfonylbenzoate. With the CAS registry number 85392-01-4, it is also named as benzoic acid, 4-chloro-2-(chlorosulfonyl)-, methyl ester.
Physical properties about Methyl 4-chloro-2-(chlorosulfonyl)benzoate are: (1)ACD/LogP: 2.90; (2)ACD/LogD (pH 5.5): 2.9; (3)ACD/LogD (pH 7.4): 2.9; (4)ACD/BCF (pH 5.5): 94.02; (5)ACD/BCF (pH 7.4): 94.02; (6)ACD/KOC (pH 5.5): 899.58; (7)ACD/KOC (pH 7.4): 899.58; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 68.82 Å2; (11)Index of Refraction: 1.553; (12)Molar Refractivity: 56.34 cm3; (13)Molar Volume: 175.9 cm3; (14)Polarizability: 22.33×10-24cm3; (15)Surface Tension: 48 dyne/cm; (16)Density: 1.529 g/cm3; (17)Flash Point: 181.2 °C; (18)Enthalpy of Vaporization: 62.35 kJ/mol; (19)Boiling Point: 376 °C at 760 mmHg; (20)Vapour Pressure: 7.49E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1c(cc(Cl)cc1)S(Cl)(=O)=O
(2)InChI: InChI=1/C8H6Cl2O4S/c1-14-8(11)6-3-2-5(9)4-7(6)15(10,12)13/h2-4H,1H3
(3)InChIKey: AKVPERSFJZUJKD-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H6Cl2O4S/c1-14-8(11)6-3-2-5(9)4-7(6)15(10,12)13/h2-4H,1H3
(5)Std. InChIKey: AKVPERSFJZUJKD-UHFFFAOYSA-N
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