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3839-19-8

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Basic Information
CAS No.: 3839-19-8
Name: 4-CYANO-1-NAPHTHOIC ACID
Article Data: 6
Molecular Structure:
Molecular Structure of 3839-19-8 (4-CYANO-1-NAPHTHOIC ACID)
Formula: C12H7NO2
Molecular Weight: 197.193
Synonyms: 1-Naphthoic acid, 4-cyano- (7CI,8CI);;4-Cyano-1-naphthalenecarboxylic acid;
Density: 1.36 g/cm3
Boiling Point: 445.682 °C at 760 mmHg
Flash Point: 223.341 °C
PSA: 61.09000
LogP: 2.40968
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Specification

The 4-Cyano-1-naphthoic acid, with the CAS registry number 3839-19-8, is also known as 4-Cyano-1-naphthalenecarboxylic acid. This chemical's molecular formula is C12H7NO2 and molecular weight is 197.19. What's more, its systematic name is 4-Cyano-1-naphthoic acid.

Physical properties of 4-Cyano-1-naphthoic acid are: (1)ACD/LogP: 2.744; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.18; (4)ACD/LogD (pH 7.4): -0.39; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.01; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 61.09 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 55.153 cm3; (15)Molar Volume: 145.011 cm3; (16)Polarizability: 21.865×10-24cm3; (17)Surface Tension: 69.3 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 223.341 °C; (20)Enthalpy of Vaporization: 74.163 kJ/mol; (21)Boiling Point: 445.682 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1ccc(C#N)c2ccccc12
(2)Std. InChI: InChI=1S/C12H7NO2/c13-7-8-5-6-11(12(14)15)10-4-2-1-3-9(8)10/h1-6H,(H,14,15)
(3)Std. InChIKey: MUWSJAJQTNFZAN-UHFFFAOYSA-N