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842958-44-5

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Basic Information
CAS No.: 842958-44-5
Name: (2-PHENYL-IMIDAZOL-1-YL)-ACETIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 842958-44-5 ((2-PHENYL-IMIDAZOL-1-YL)-ACETIC ACID)
Formula: C11H10N2O2
Molecular Weight: 202.213
Synonyms: (2-Phenylimidazol-1-yl)aceticacid;
Density: 1.24 g/cm3
Boiling Point: 439.5 °C at 760 mmHg
Flash Point: 219.6 °C
Hazard Symbols: IrritantXi
PSA: 55.12000
LogP: 1.63470
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    (2-PHENYL-IMIDAZOL-1-YL)-ACETIC ACID CASNumber: 842958-44-5 Formula: C11H10N2O2.HCl MW: 238.67 Purity: 97+%

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Specification

The 1H-Imidazole-1-aceticacid, 2-phenyl-, with the CAS registry number 842958-44-5, is also known as (2-Phenylimidazol-1-yl)aceticacid. This chemical's molecular formula is C11H10N2O2 and molecular weight is 202.21. What's more, its IUPAC name and systematic name are the same which is called 2-(2-Phenylimidazol-1-yl)acetic acid. This chemical is inflammation to the skin or other mucous membranes.

Physical properties about 1H-Imidazole-1-aceticacid, 2-phenyl-: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.23; (4)ACD/LogD (pH 7.4): -1.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 56.85 cm3; (15)Molar Volume: 162.7 cm3; (16)Surface Tension: 50.9 dyne/cm; (17)Density: 1.24 g/cm3; (18)Flash Point: 219.6 °C; (19)Enthalpy of Vaporization: 73.41 kJ/mol; (20)Boiling Point: 439.5 °C at 760 mmHg; (21)Vapour Pressure: 1.68E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)Cn2ccnc2c1ccccc1
(2) InChI: InChI=1/C11H10N2O2/c14-10(15)8-13-7-6-12-11(13)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)
(3) InChIKey: IQDMXDZDPSAAPW-UHFFFAOYAU