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670-91-7

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Basic Information
CAS No.: 670-91-7
Name: 4-(4-METHYLPHENYL)IMIDAZOLE
Article Data: 5
Molecular Structure:
Molecular Structure of 670-91-7 (4-(4-METHYLPHENYL)IMIDAZOLE)
Formula: C10H10N2
Molecular Weight: 158.203
Synonyms: 1H-Imidazole,4-(4-methylphenyl)- (9CI);Imidazole, 4(or 5)-p-tolyl- (7CI);Imidazole,4-p-tolyl- (8CI);4-(p-Methylphenyl)imidazole;4-(p-Tolyl)-1,3-imidazole;4-p-Tolyl-1H-imidazole;4-p-Tolylimidazole;5-p-Tolylimidazole;
Density: 1.109 g/cm3
Melting Point: 98-102°C
Boiling Point: 379.9 °C at 760 mmHg
Flash Point: 206.8 °C
Hazard Symbols: Xi
PSA: 28.68000
LogP: 2.38510
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    Molecular Formula: C10H10N2 Formula Weight: 158.2

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Specification

The 1H-Imidazole,5-(4-methylphenyl)-, with the CAS registry number 670-91-7, is also known as 5-p-Tolylimidazole. This chemical's molecular formula is C10H10N2 and molecular weight is 158.1998. What's more, its IUPAC name and systematic name are the same which is called 5-(4-Methylphenyl)-1H-imidazole.

Physical properties about 1H-Imidazole,5-(4-methylphenyl)-: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): 1.87; (5)ACD/BCF (pH 5.5): 1.58; (6)ACD/BCF (pH 7.4): 15.05; (7)ACD/KOC (pH 5.5): 24.58; (8)ACD/KOC (pH 7.4): 234.28; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 48.19 cm3; (15)Molar Volume: 142.5 cm3; (16)Surface Tension: 46.4 dyne/cm; (17)Density: 1.109 g/cm3; (18)Flash Point: 206.8 °C; (19)Enthalpy of Vaporization: 60.34 kJ/mol; (20)Boiling Point: 379.9 °C at 760 mmHg; (21)Vapour Pressure: 1.24E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: n2cc(c1ccc(cc1)C)nc2
(2) InChI: InChI=1/C10H10N2/c1-8-2-4-9(5-3-8)10-6-11-7-12-10/h2-7H,1H3,(H,11,12)
(3) InChIKey: CYGFZUOECZAJFD-UHFFFAOYAP