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1040848-01-8

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Basic Information
CAS No.: 1040848-01-8
Name: Boronic acid, B-[4-(1H-iMidazol-2-yl)phenyl]-
Molecular Structure:
Molecular Structure of 1040848-01-8 (Boronic acid, B-[4-(1H-iMidazol-2-yl)phenyl]-)
Formula: C9H9BN2O2
Molecular Weight: 187.994
Synonyms: Boronic acid, B-[4-(1H-iMidazol-2-yl)phenyl]-
Density: 1.3±0.1 g/cm3
Boiling Point: 484.1±47.0 °C at 760 mmHg
Flash Point: 246.6±29.3 °C
PSA: 69.14000
LogP: -0.24350
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Specification

[4-(1H-Imidazol-2-yl)phenyl]boronic acid, with the CAS registry number 1040848-01-8, is also named as Boronic acid, B-[4-(1H-iMidazol-2-yl)phenyl]-. This chemical's molecular formula is C9H9BN2O2 and molecular weight is 187.99. What's more, its systematic name is [4-(1H-Imidazol-2-yl)phenyl]boronic acid.

Physical properties of [4-(1H-Imidazol-2-yl)phenyl]boronic acid are: (1)ACD/LogP: 1.25±0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 1.15; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 4.19; (7)ACD/KOC (pH 5.5): 11.69; (8)ACD/KOC (pH 7.4): 91.05; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 69.14 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 49.7±0.4 cm3; (15)Molar Volume: 139.7±5.0 cm3; (16)Polarizability: 19.7±0.5×10-24cm3; (17)Surface Tension: 67.6±5.0 dyne/cm; (18)Density: 1.3±0.1 g/cm3; (19)Flash Point: 246.6±29.3 °C; (20)Enthalpy of Vaporization: 78.9±3.0 kJ/mol; (21)Boiling Point: 484.1±47.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±1.3 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)c2[nH]ccn2)(O)O
(2)Std. InChI: InChI=1S/C9H9BN2O2/c13-10(14)8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6,13-14H,(H,11,12)
(3)Std. InChIKey: GQGOGLFEPGIFKJ-UHFFFAOYSA-N