3-Amino-4-chlorobenzoic acid

The 3-Amino-4-Chlorobenzoic Acid, with the cas registry number 2840-28-0, is a kind of white to light yellow crystal powder. And it is usually used as the intermediate of dyes, with the product categories including FINE Chemical & INTERMEDIATES; Benzoic acid; Organic acids; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives.

The characteristics of this chemical are as follows: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): -0.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.44; (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; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 42.31 cm³; (15)Molar Volume: 116.1 cm³; (16)Polarizability: 16.77 ×10^-24 cm³; (17)Surface Tension: 65.9 dyne/cm; (18)Density: 1.476 g/cm³; (19)Flash Point: 170.7 °C; (20)Enthalpy of Vaporization: 63.75 kJ/mol; (21)Boiling Point: 358.7 °C at 760 mmHg; (22)Vapour Pressure: 9.08E-06 mmHg at 25°C; (23)Exact Mass: 171.008706; (24)MonoIsotopic Mass: 171.008706; (25)Topological Polar Surface Area: 63.3; (26)Heavy Atom Count: 11; (27)Formal Charge: 0; (28)Complexity: 163.

When you are dealing with this chemical, you should be very careful and then take some measures to protect yourself. Being a kind of irritant chemical to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes. Therefore, you should take the following instructions. Wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(=O)O)N)Cl
(2)InChI: InChI=1S/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
(3)InChIKey: DMGFVJVLVZOSOE-UHFFFAOYSA-N