Basic information
- Name:
Benzoic acid,2-(acetylamino)-6-nitro-
- CAS No.:
73721-78-5
- Molecular Structure:
- Formula:
- C9H8N2O5
- Molecular Weight:
- 224.17
- Synonyms:
- Anthranilicacid, N-acetyl-6-nitro- (7CI);2-(acetylamino)-6-nitrobenzoic acid;2-acetamido-6-nitrobenzoic acid;Benzoic acid, 2-(acetylamino)-6-nitro-;
- Density:
- 1.526 g/cm3
- Boiling Point:
- 472.2 °C at 760 mmHg
- Flash Point:
- 239.4 °C
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Specification
The Benzoic acid,2-(acetylamino)-6-nitro-, with the CAS registry number 73721-78-5, has the systematic name of 2-(acetylamino)-6-nitrobenzoic acid. It belongs to the product categories of Acids and Derivatives. And the molecular formula of the chemical is C9H8N2O5.
The characteristics of Benzoic acid,2-(acetylamino)-6-nitro- are as followings: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.82; (4)ACD/LogD (pH 7.4): -0.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 92.43 Å2; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 54 cm3; (15)Molar Volume: 146.8 cm3; (16)Polarizability: 21.4×10-24cm3; (17)Surface Tension: 72.5 dyne/cm; (18)Density: 1.526 g/cm3; (19)Flash Point: 239.4 °C; (20)Enthalpy of Vaporization: 77.44 kJ/mol; (21)Boiling Point: 472.2 °C at 760 mmHg; (22)Vapour Pressure: 1.01E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Nc1cccc(c1C(=O)O)[N+]([O-])=O)C
(2)InChI: InChI=1/C9H8N2O5/c1-5(12)10-6-3-2-4-7(11(15)16)8(6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
(3)InChIKey: HHNTZMHFBQIQAK-UHFFFAOYAP
