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114911-83-0

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Basic Information
CAS No.: 114911-83-0
Name: 2-CHLORO-4-(METHYLSULFONYL)-OXO-1-CYCLOHEXEN-1-YL BENZOIC ACID
Molecular Structure:
Molecular Structure of 114911-83-0 (2-CHLORO-4-(METHYLSULFONYL)-OXO-1-CYCLOHEXEN-1-YL BENZOIC ACID)
Formula: C14H13ClO5S
Molecular Weight: 328.76802
Synonyms: 3-Oxocyclohex-1-en-1-yl 2-chloro-4-(methylsulfonyl)benzoate;2-Chloro-4-(methylsulfonyl)-oxo-1-cyclohexen-1-yl benzoic acid;
Density: 1.45 g/cm3
Boiling Point: 545.1 °C at 760 mmHg
Flash Point: 283.5 °C
PSA: 85.89000
LogP: 3.61800
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    2-CHLORO-4-(METHYLSULFONYL)-OXO-1-CYCLOHEXEN-1-YL BENZOIC ACIDAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The CAS register number of 3-Oxocyclohex-1-en-1-yl 2-chloro-4-(methylsulfonyl)benzoate is 114911-83-0. It also can be called as 2-Chloro-4-(methylsulfonyl)-oxo-1-cyclohexen-1-yl benzoic acid and the systematic name about this chemical is 3-oxocyclohex-1-en-1-yl 2-chloro-4-(methylsulfonyl)benzoate. The molecular formula about this chemical is C14H13ClO5S and the molecular weight is 328.76802.

Physical properties about 3-Oxocyclohex-1-en-1-yl 2-chloro-4-(methylsulfonyl)benzoate are: (1)ACD/LogP: 1.48; (2)ACD/LogD (pH 5.5): 1.48; (3)ACD/LogD (pH 7.4): 1.48; (4)ACD/BCF (pH 5.5): 7.83; (5)ACD/BCF (pH 7.4): 7.83; (6)ACD/KOC (pH 5.5): 151.86; (7)ACD/KOC (pH 7.4): 151.86; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 85.89Å2; (11)Index of Refraction: 1.597; (12)Molar Refractivity: 77.04 cm3; (13)Molar Volume: 226.1 cm3; (14)Polarizability: 30.54x10-24cm3; (15)Surface Tension: 58 dyne/cm; (16)Enthalpy of Vaporization: 82.39 kJ/mol; (17)Boiling Point: 545.1 °C at 760 mmHg; (18)Vapour Pressure: 6.11E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/C=C(/OC(=O)c1ccc(cc1Cl)S(C)(=O)=O)CCC2
(2)InChI: InChI=1/C14H13ClO5S/c1-21(18,19)11-5-6-12(13(15)8-11)14(17)20-10-4-2-3-9(16)7-10/h5-8H,2-4H2,1H3
(3)InChIKey: KZYIXYSUABRQCR-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C14H13ClO5S/c1-21(18,19)11-5-6-12(13(15)8-11)14(17)20-10-4-2-3-9(16)7-10/h5-8H,2-4H2,1H3
(5)Std. InChIKey: KZYIXYSUABRQCR-UHFFFAOYSA-N