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635731-97-4

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Basic Information
CAS No.: 635731-97-4
Name: 2-Bromo-4-hydroxynicotinonitrile
Article Data: 4
Molecular Structure:
Molecular Structure of 635731-97-4 (2-Bromo-4-hydroxynicotinonitrile)
Formula: C6H3BrN2O
Molecular Weight: 199.007
Synonyms: 2-Bromo-4-oxo-1,4-dihydropyridine-3-carbonitrile;
Density: 1.84 g/cm3
Boiling Point: 242.6 °C at 760 mmHg
Flash Point: 100.5 °C
PSA: 56.91000
LogP: 1.42138
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Specification

The 2-Bromo-4-hydroxynicotinonitrile has CAS registry number 635731-97-4. This chemical's molecular formula is C6H3BrN2O and molecular weight is 199.00482. What's more, its systematic name is 2-Bromo-4-oxo-1, 4-dihydropyridine-3-carbonitrile.

Physical properties about 2-Bromo-4-hydroxynicotinonitrile are: (1)ACD/LogP: -0.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.07; (4)ACD/LogD (pH 7.4): -2.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.49; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 44.1 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 38.58 cm3; (15)Molar Volume: 107.9 cm3; (16)Polarizability: 15.29×10-24 cm3; (17)Surface Tension: 62.9 dyne/cm; (18)Density: 1.84 g/cm3; (19)Flash Point: 100.5 °C; (20)Enthalpy of Vaporization: 47.96 kJ/mol; (21)Boiling Point: 242.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0337 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CC=1C(=O)\C=C/NC=1Br
(2) InChI: InChI=1/C6H3BrN2O/c7-6-4(3-8)5(10)1-2-9-6/h1-2H,(H,9,10)
(3) InChIKey: PSCVYEBXCLQANK-UHFFFAOYAB