Benzoic acid,2-(acetylamino)-5-nitro- supplier

Name
2-(ACETYLAMINO)-5-NITROBENZOIC ACID
EINECS
CAS No. 3558-18-7
Article Data12
CAS DataBase
Density 1.526 g/cm³
Solubility
Melting Point 215 °C
Formula C₉H₈N₂O₅
Boiling Point 501.7 °C at 760 mmHg
Molecular Weight 224.173
Flash Point 257.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Anthranilicacid, N-acetyl-5-nitro- (7CI,8CI);2-Acetamido-5-nitrobenzoic acid;NSC 125367;2-(acetylamino)-5-nitrobenzoic acid;benzoic acid, 2-(acetylamino)-5-nitro-;
PSA 112.22000
LogP 1.84760

Benzoic acid,2-(acetylamino)-5-nitro- Specification

The Benzoic acid,2-(acetylamino)-5-nitro-, with the CAS registry number 3558-18-7, has the systematic name of 2-(acetylamino)-5-nitrobenzoic acid. It belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het. And the molecular formula of the chemical is C₉H₈N₂O₅.

The characteristics of Benzoic acid,2-(acetylamino)-5-nitro- are as followings: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.05; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.63; (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: 257.2 °C; (20)Enthalpy of Vaporization: 81.15 kJ/mol; (21)Boiling Point: 501.7 °C at 760 mmHg; (22)Vapour Pressure: 6.9E-11 mmHg at 25°C.

Uses of Benzoic acid,2-(acetylamino)-5-nitro-: It can react with p-tolyl-thiourea to produce 2-mercapto-3-(p-tolyl)-6-nitro-4-oxoquinazoline. The reaction time is 2 hours with temperature of 150-160°C, and the yield is about 60%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Nc1ccc(cc1C(=O)O)[N+]([O-])=O)C
(2)InChI: InChI=1/C9H8N2O5/c1-5(12)10-8-3-2-6(11(15)16)4-7(8)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
(3)InChIKey: QKTQWLSLKHKTST-UHFFFAOYAD

Product Name

2-(ACETYLAMINO)-5-NITROBENZOIC ACID

Benzoic acid,2-(acetylamino)-5-nitro- Specification

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