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56149-29-2

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Basic Information
CAS No.: 56149-29-2
Name: 2-Chloro-N-phenylnicotinamide
Article Data: 9
Molecular Structure:
Molecular Structure of 56149-29-2 (2-Chloro-N-phenylnicotinamide)
Formula: C12H9ClN2O
Molecular Weight: 232.669
Synonyms: 2-Chloronicotinic acid anilide;
Density: 1.341 g/cm3
Boiling Point: 308.9 °C at 760 mmHg
Flash Point: 140.6 °C
PSA: 41.99000
LogP: 3.06030
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Specification

The 3-Pyridinecarboxamide,2-chloro-N-phenyl-, with the CAS registry number 56149-29-2, is also known as 2-Chloronicotinic acid anilide. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C12H9ClN2O and molecular weight is 232.6657. What's more, its systematic name is called 2-chloro-N-Phenylpyridine-3-carboxamide. Its classification code is Drug/Therapeutic Agent.

Physical properties about 3-Pyridinecarboxamide,2-chloro-N-phenyl- are: (1)ACD/LogP: 1.98; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 18.8; (6)ACD/BCF (pH 7.4): 18.79; (7)ACD/KOC (pH 5.5): 284.23; (8)ACD/KOC (pH 7.4): 284.12; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.2 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 63.81 cm3; (15)Molar Volume: 173.4 cm3; (16)Polarizability: 25.29×10-24 cm3; (17)Surface Tension: 57.1 dyne/cm ; (18)Density: 1.341 g/cm3; (19)Flash Point: 140.6 °C; (20)Enthalpy of Vaporization: 54.96 kJ/mol; (21)Boiling Point: 308.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000661 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1cccnc1Cl)Nc2ccccc2
(2) InChI: InChI=1/C12H9ClN2O/c13-11-10(7-4-8-14-11)12(16)15-9-5-2-1-3-6-9/h1-8H,(H,15,16)
(3) InChIKey: MPNXSZJPSVBLHP-UHFFFAOYAW

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 730mg/kg (730mg/kg)   Pharmaceutical Chemistry Journal Vol. 9, Pg. 293, 1975.