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

Name
3-(PIPERIDINE-1-SULFONYL)-BENZOIC ACID
EINECS
CAS No. 7311-93-5
Article Data6
CAS DataBase
Density 1.364 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
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;
PSA 83.06000
LogP 2.57810

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

Product Name

3-(PIPERIDINE-1-SULFONYL)-BENZOIC ACID

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

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