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130047-14-2

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Basic Information
CAS No.: 130047-14-2
Name: BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER
Article Data: 5
Molecular Structure:
Molecular Structure of 130047-14-2 (BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER)
Formula: C9H9ClO4S
Molecular Weight: 248.687
Synonyms: [4-(Methoxycarbonyl)phenyl]methanesulphonyl chloride;
Density: 1.412 g/cm3
Melting Point: 116 °C
Boiling Point: 373.9 °C at 760 mmHg
Flash Point: 179.9 °C
Hazard Symbols: CorrosiveC
Risk Codes:  C:Corrosive;
">  C:Corrosive;
PSA: 68.82000
LogP: 2.62260
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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