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Basic Information
CAS No.: 76767-44-7
Name: 5-Bromo-1-phenyl-1H-pyrazole-4-carbonitrile
Molecular Structure:
Molecular Structure of 76767-44-7 (5-Bromo-1-phenyl-1H-pyrazole-4-carbonitrile)
Formula: C10H6BrN3
Molecular Weight: 248.07874
Synonyms: RD-0235;QC-4483;5-BROMO-1-PHENYL-1H-PYRAZOLE-4-CARBONITRILE;
Density: 1.53 g/cm3
Melting Point: 115-116 °C
Boiling Point: 385.9 °C at 760 mmHg
Flash Point: 187.2 °C
PSA: 41.61000
LogP: 2.50648
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Specification

The CAS registry number of 5-Bromo-1-phenyl-1H-pyrazole-4-carbonitrile is 76767-44-7. This chemical's molecular formula is C10H6BrN3 and molecular weight is 248.07874. What's more, its systematic name is called 5-Bromo-1-phenyl-1H-pyrazole-4-carbonitrile.

Physical properties about 5-Bromo-1-phenyl-1H-pyrazole-4-carbonitrile are: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 95.84; (6)ACD/BCF (pH 7.4): 95.84; (7)ACD/KOC (pH 5.5): 912.03; (8)ACD/KOC (pH 7.4): 912.03; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.61 Å2; (13)Index of Refraction: 1.666; (14)Molar Refractivity: 60.01 cm3; (15)Molar Volume: 161.3 cm3; (16)Surface Tension: 53 dyne/cm; (17)Density: 1.53 g/cm3; (18)Flash Point: 187.2 °C; (19)Enthalpy of Vaporization: 63.48 kJ/mol; (20)Boiling Point: 385.9 °C at 760 mmHg; (21)Vapour Pressure: 3.67E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc2cnn(c1ccccc1)c2Br
(2) InChI: InChI=1/C10H6BrN3/c11-10-8(6-12)7-13-14(10)9-4-2-1-3-5-9/h1-5,7H
(3) InChIKey: JIMBDAOQQBVANQ-UHFFFAOYAL