4-Amino-3-chlorobenzoic acid

The Benzoic acid,4-amino-3-chloro-, with the CAS registry number 2486-71-7 and EINECS registry number 219-630-4, has the systematic name of 4-amino-3-chlorobenzoic acid. And the molecular formula of this chemical is C₇H₆ClNO₂. It belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Benzoic acid; Carboxylic Acids; Phenyls & Phenyl-Het; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives.

The physical properties of Benzoic acid,4-amino-3-chloro- are as following: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): -0.49; (5)ACD/BCF (pH 5.5): 2.61; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 35.08; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 42.31 cm³; (15)Molar Volume: 116.1 cm³; (16)Polarizability: 16.77×10^-24cm³; (17)Surface Tension: 65.9 dyne/cm; (18)Density: 1.476 g/cm³; (19)Flash Point: 160.2 °C; (20)Enthalpy of Vaporization: 61.72 kJ/mol; (21)Boiling Point: 341.2 °C at 760 mmHg; (22)Vapour Pressure: 3.15E-05 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(C(=O)O)ccc1N
(2)InChI: InChI=1/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
(3)InChIKey: YIYBPEDZAUFQLO-UHFFFAOYAH