2-amino-3,5-dichlorobenzoic acid

• ChemBase ID: 83987
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: O=C(c1cc(cc(c1N)Cl)Cl)O
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
• InChIKey: KTHTXLUIEAIGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dichlorobenzoic acid
• IUPAC Traditional name: 2-amino-3,5-dichlorobenzoic acid
• Synonyms: 2-Amino-3,5-dichlorobenzoic acid; 3,5-Dichloroanthranilic acid; 2-Amino-3,5-dichlorobenzoic acid; 2-Amino-3,5-dichlorobenzoic acid; 3,5-Dichloroanthranilic acid; 3,5-DICHLOROANTHRANILIC ACID; 2-氨基-3,5-二氯苯甲酸; 2-氨基-3,5-二氯苯甲酸; 3,5-二氯邻氨基苯甲酸

Database IDs

• CAS Number: 2789-92-6
• EC Number: 220-520-3
• MDL Number: MFCD00017088
• Beilstein Number: 779100
• PubChem SID: 162071103; 24893945
• PubChem CID: 76036

CALCULATED PROPERTIES

• Acid pKa: 4.2981596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4291874
• LogD (pH = 7.4): -0.30765572
• Log P: 2.6599922
• Molar Refractivity: 47.6242 cm^3
• Polarizability: 17.70156 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-227°C; 227-230 °C(lit.); 227-230°C°C

Safety Information

• Storage Warning: Irritant
• RTECS: CB2800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: Cl2C6H2-2-(NH2)CO2H

DETAILS

MP Biomedicals - 05214119

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D56004

Packaging
5 g in glass bottle