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Name
3-[(5-Chloro-3H-benzoimidazol-2-yl)sulfanyl]propanoic acid
- EINECS
- CAS No. 7154-93-0
- Density 1.54 g/cm3
- Solubility
- Melting Point
- Formula C10H9ClN2O2S
- Boiling Point 518.5 °C at 760 mmHg
- Molecular Weight 256.71
- Flash Point 267.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-[(5-chloro-3H-benzoimidazol-2-yl)sulfanyl]propanoic acid
- PSA 91.28000
- LogP 2.78310
3-[(5-Chloro-3H-benzoimidazol-2-yl)sulfanyl]propanoic acid Specification
This chemical is called 3-[(5-Chloro-3H-benzoimidazol-2-yl)sulfanyl]propanoic acid, and its IUPAC name is 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid. With the molecular formula of C10H9ClN2O2S, its molecular weight is 256.71. The CAS registry number of this chemical is 7154-93-0.
Other characteristics of the 3-[(5-Chloro-3H-benzoimidazol-2-yl)sulfanyl]propanoic acid can be summarised as followings: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 69.42 Å2; (7)Index of Refraction: 1.705; (8)Molar Refractivity: 64.41 cm3; (9)Molar Volume: 165.6 cm3; (10)Polarizability: 25.53×10-24cm3; (11)Surface Tension: 81.2 dyne/cm; (12)Density: 1.54 g/cm3; (13)Flash Point: 267.4 °C; (14)Enthalpy of Vaporization: 83.28 kJ/mol; (15)Boiling Point: 518.5 °C at 760 mmHg; (16)Vapour Pressure: 1.41E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc2cc1c(nc(SCCC(=O)O)n1)cc2
2.InChI: InChI=1/C10H9ClN2O2S/c11-6-1-2-7-8(5-6)13-10(12-7)16-4-3-9(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)
3.InChIKey: MFRQXJNAHCIHGG-UHFFFAOYAY
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