1H-Benzimidazole-1-aceticacid, 2-(2-propen-1-ylthio)- supplier

Name
(2-ALLYLSULFANYL-BENZOIMIDAZOL-1-YL)-ACETIC ACID
EINECS
CAS No. 312754-94-2
Density 1.28 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₂N₂O₂S
Boiling Point 456.8 °C at 760 mmHg
Molecular Weight 248.3
Flash Point 230.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 1H-Benzimidazole-1-aceticacid, 2-(2-propenylthio)- (9CI);[2-(Allylsulfanyl)-1H-benzimidazol-1-yl]acetic acid;2-(2-prop-2-enylthiobenzimidazolyl)acetic acid;
PSA 80.42000
LogP 2.39900

1H-Benzimidazole-1-aceticacid, 2-(2-propen-1-ylthio)- Specification

The CAS register number of 1H-Benzimidazole-1-aceticacid, 2-(2-propen-1-ylthio)- is 312754-94-2. It also can be called as 2-(2-prop-2-enylthiobenzimidazolyl)acetic acid and the systematic name about this chemical is [2-(prop-2-en-1-ylsulfanyl)-1H-benzimidazol-1-yl]acetic acid. The molecular formula about this chemical is C₁₂H₁₂N₂O₂S and the molecular weight is 248.3.

Physical properties about 1H-Benzimidazole-1-aceticacid, 2-(2-propen-1-ylthio)- are: (1)ACD/LogP: 3.19; (2)ACD/LogD (pH 5.5): 1.3; (3)ACD/LogD (pH 7.4): -0.22; (4)ACD/BCF (pH 5.5): 2.01; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.65; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 69.42Å²; (12)Index of Refraction: 1.636; (13)Molar Refractivity: 69.08 cm³; (14)Molar Volume: 192.5 cm³; (15)Polarizability: 27.38x10^-24cm³; (16)Surface Tension: 51.3 dyne/cm; (17)Enthalpy of Vaporization: 75.53 kJ/mol; (18)Boiling Point: 456.8 °C at 760 mmHg; (19)Vapour Pressure: 3.89E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cn1c2ccccc2nc1SC\C=C
(2)InChI: InChI=1/C12H12N2O2S/c1-2-7-17-12-13-9-5-3-4-6-10(9)14(12)8-11(15)16/h2-6H,1,7-8H2,(H,15,16)
(3)InChIKey: KZYPKCRIFNXKTH-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C12H12N2O2S/c1-2-7-17-12-13-9-5-3-4-6-10(9)14(12)8-11(15)16/h2-6H,1,7-8H2,(H,15,16)
(5)Std. InChIKey: KZYPKCRIFNXKTH-UHFFFAOYSA-N

Product Name

(2-ALLYLSULFANYL-BENZOIMIDAZOL-1-YL)-ACETIC ACID

1H-Benzimidazole-1-aceticacid, 2-(2-propen-1-ylthio)- Specification

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