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Benzoic acid,3-(1-piperidinylsulfonyl)-

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Name

Benzoic acid,3-(1-piperidinylsulfonyl)-

EINECS N/A
CAS No. 7311-93-5 Density 1.364 g/cm3
PSA 83.06000 LogP 2.57810
Solubility N/A Melting Point 179-181
Formula C12H15NO4S Boiling Point 477.6 °C at 760 mmHg
Molecular Weight 269.321 Flash Point 242.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 7311-93-5 (3-(PIPERIDINE-1-SULFONYL)-BENZOIC ACID) Hazard Symbols Xi
Synonyms

Benzoicacid, m-(piperidinosulfonyl)- (7CI,8CI);3-[(Piperidin-1-yl)sulfonyl]benzoicacid;3-(piperidin-1-ylsulfonyl)benzoic acid;3-piperidin-1-ylsulfonylbenzoate;

Article Data 6

Benzoic acid,3-(1-piperidinylsulfonyl)- Specification

The Benzoic acid,3-(1-piperidinylsulfonyl)-, with the CAS registry number 7311-93-5, has the systematic name of 3-(piperidin-1-ylsulfonyl)benzoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H15NO4S.

The characteristics of Benzoic acid,3-(1-piperidinylsulfonyl)- are as followings: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 11.08; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 72.06 Å2; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 66.83 cm3; (14)Molar Volume: 197.3 cm3; (15)Polarizability: 26.49×10-24cm3; (16)Surface Tension: 56.4 dyne/cm; (17)Density: 1.364 g/cm3; (18)Flash Point: 242.7 °C; (19)Enthalpy of Vaporization: 78.12 kJ/mol; (20)Boiling Point: 477.6 °C at 760 mmHg; (21)Vapour Pressure: 6.24E-10 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1cc(C(=O)O)ccc1)N2CCCCC2
(2)InChI: InChI=1/C12H15NO4S/c14-12(15)10-5-4-6-11(9-10)18(16,17)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15)
(3)InChIKey: QRFCJPBEPZZXEE-UHFFFAOYAI

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