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80517-22-2

Basic Information
CAS No.: 80517-22-2
Name: 2-Amino-4-fluorobenzonitrile
Article Data: 5
Molecular Structure:
Molecular Structure of 80517-22-2 (2-Amino-4-fluorobenzonitrile)
Formula: C7H5FN2
Molecular Weight: 136.129
Synonyms: CHEMBL1082237;CHEBI:715547;CID11779266;N-[6-(4-oxo-1-cyclohexa-2,5-dienylidene)-1,2-dihydroindazol-3-yl]butanamide;4-Fluoroanthranilonitrile;Benzonitrile, 2-amino-4-fluoro-;2-Amino-4-fluorobenzonitrile 98%;
Density: 1.256 g/cm3
Melting Point: 102.2 °C (decomp)
Boiling Point: 284.672 °C at 760 mmHg
Flash Point: 125.965 °C
PSA: 49.81000
LogP: 1.86078
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Specification

The 2-Amino-4-fluorobenzonitrile with CAS registry number of 80517-22-2 is also known as 4-Fluoroanthranilonitrile. It belongs to product categories of Phenyls & Phenyl-Het. Its IUPAC name is N-[6-(4-Oxocyclohexa-2,5-dien-1-ylidene)-1,2-dihydroindazol-3-yl]butanamide. In addition, the formula is C7H5FN2 and the molecular weight is 136.13.

Physical properties about this chemical are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 15; (6)ACD/BCF (pH 7.4): 15; (7)ACD/KOC (pH 5.5): 240; (8)ACD/KOC (pH 7.4): 240; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 49.81 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 35.05 cm3; (15)Molar Volume: 108.37 cm3; (16)Polarizability: 13.895×10-24cm3; (17)Surface Tension: 50.105 dyne/cm; (18)Enthalpy of Vaporization: 52.367 kJ/mol; (19)Vapour Pressure: 0.003 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(F)cc1N
(2)InChI: InChI=1/C7H5FN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
(3)InChIKey: CBXKVIFVKCNVGJ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C7H5FN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
(5)Std. InChIKey: CBXKVIFVKCNVGJ-UHFFFAOYSA-N