2-amino-3,6-dichlorobenzoic acid

• ChemBase ID: 86175
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: O=C(c1c(c(ccc1Cl)Cl)N)O
• Canonical SMILES: Clc1ccc(c(c1N)C(=O)O)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: MMIREQFMYZQWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,6-dichlorobenzoic acid
• IUPAC Traditional name: 2-amino-3,6-dichlorobenzoic acid
• Synonyms: 3,6-Dichloroanthranilic acid; 2-Amino-3,6-dichlorobenzoic acid; 2-Amino-3,6-dichlorobenzoic acid; 2-氨基-3,6-二氯苯甲酸

Database IDs

• CAS Number: 3032-32-4
• EC Number: 000-000-0
• MDL Number: MFCD00052390
• Beilstein Number: 3266879
• PubChem SID: 162073291
• PubChem CID: 604542

CALCULATED PROPERTIES

• Acid pKa: 3.5371656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67172366
• LogD (pH = 7.4): -0.7142288
• Log P: 2.6599922
• Molar Refractivity: 47.6242 cm^3
• Polarizability: 17.724161 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%