-
Name
BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER
- EINECS
- CAS No. 130047-14-2
- Article Data5
- CAS DataBase
- Density 1.412 g/cm3
- Solubility
- Melting Point 116 °C
- Formula C9H9ClO4S
- Boiling Point 373.9 °C at 760 mmHg
- Molecular Weight 248.687
- Flash Point 179.9 °C
- Transport Information
- Appearance
- Safety
-
Risk Codes
C:Corrosive;
-
Molecular Structure
-
Hazard Symbols
C
- Synonyms [4-(Methoxycarbonyl)phenyl]methanesulphonyl chloride;
- PSA 68.82000
- LogP 2.62260
Benzoic acid,4-[(chlorosulfonyl)methyl]-, methyl ester Specification
The Benzoic acid,4-[(chlorosulfonyl)methyl]-, methyl ester, with the CAS registry number of 130047-14-2, is also known as [4-(Methoxycarbonyl)phenyl]methanesulphonyl chloride. Its molecular formula is C9H9ClO4S and molecular weight is 248.68. What's more, its systematic name is Methyl 4-[(chlorosulfonyl)methyl]benzoate.
Physical properties about the Benzoic acid,4-[(chlorosulfonyl)methyl]-, methyl ester are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 19.13; (6)ACD/BCF (pH 7.4): 19.13; (7)ACD/KOC (pH 5.5): 287.82; (8)ACD/KOC (pH 7.4): 287.82; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.82 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 56.14 cm3; (15)Molar Volume: 176 cm3; (16)Surface Tension: 51 dyne/cm; (17)Density: 1.412 g/cm3; (18)Flash Point: 179.9 °C; (19)Enthalpy of Vaporization: 62.12 kJ/mol; (20)Boiling Point: 373.9 °C at 760 mmHg; (21)Vapour Pressure: 8.69E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(Cl)(=O)Cc1ccc(cc1)C(=O)OC
(2) InChI: InChI=1/C9H9ClO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h2-5H,6H2,1H3
(3) InChIKey: VTQZPLOSFBIFGF-UHFFFAOYAG
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