Benzoic acid,3-(1H-imidazol-1-yl)- supplier

Name
3-(1H-IMIDAZOL-1-YL)BENZOIC ACID
EINECS
CAS No. 108035-47-8
Article Data3
CAS DataBase
Density 1.28 g/cm³
Solubility 1.759 mg/L in water at 25 ºC
Melting Point 194 °C
Formula C₁₀H₈N₂O₂
Boiling Point 427.6 °C at 760 mmHg
Molecular Weight 188.18
Flash Point 212.4 °C
Transport Information
Appearance white crystal powder
Safety
Risk Codes Harmful:;
Molecular Structure
Hazard Symbols
Synonyms 3-(1H-Imidazol-1-yl)benzoic acid;3-Imidazole-1-yl-benzoic acid;3-Imidazolylbenzoic acid;Jsp000701;
PSA 55.12000
LogP 1.57050

Benzoic acid,3-(1H-imidazol-1-yl)- Specification

The Benzoic acid,3-(1H-imidazol-1-yl)-, with the CAS registry number 108035-47-8, is also known as 3-Imidazole-1-yl-benzoic acid. It belongs to the product categories of Acids and Derivatives; Heterocycles. This chemical's molecular formula is C₁₀H₈N₂O₂ and molecular weight is 188.18. What's more, its systematic name is 3-(1H-imidazol-1-yl)benzoic acid.

Physical properties of Benzoic acid,3-(1H-imidazol-1-yl)- are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.25; (4)ACD/LogD (pH 7.4): -1.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 2.36; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 44.12 Å²; (11)Index of Refraction: 1.631; (12)Molar Refractivity: 52.24 cm³; (13)Molar Volume: 146.5 cm³; (14)Surface Tension: 53.2 dyne/cm; (15)Density: 1.28 g/cm³; (16)Flash Point: 212.4 °C; (17)Enthalpy of Vaporization: 71.96 kJ/mol; (18)Boiling Point: 427.6 °C at 760 mmHg; (19)Vapour Pressure: 4.5E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cccc(c1)n2ccnc2
(2)InChI: InChI=1S/C10H8N2O2/c13-10(14)8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H,(H,13,14)
(3)InChIKey: WXHAKCASYYCJED-UHFFFAOYSA-N

Product Name

3-(1H-IMIDAZOL-1-YL)BENZOIC ACID

Benzoic acid,3-(1H-imidazol-1-yl)- Specification

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