4-amino-3,5-dichlorobenzoic acid

• ChemBase ID: 73315
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: O=C(c1cc(c(c(c1)Cl)N)Cl)O
• Canonical SMILES: OC(=O)c1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C7H5Cl2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
• InChIKey: UHXYYTSWBYTDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dichlorobenzoic acid
• IUPAC Traditional name: 4-amino-3,5-dichlorobenzoic acid
• Synonyms: 4-Carboxy-2,6-dichloroaniline; 4-Amino-3,5-dichlorobenzoic acid; 4-Amino-3,5-dichlorobenzoic acid; 4-氨基-3,5-二氯苯甲酸

Database IDs

• CAS Number: 56961-25-2
• EC Number: 260-468-9
• MDL Number: MFCD00017091
• Beilstein Number: 2805751
• PubChem SID: 162038235; 24878866
• PubChem CID: 42061

CALCULATED PROPERTIES

• Acid pKa: 4.3976855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.87614346
• LogD (pH = 7.4): -0.87989366
• Log P: 2.0099921
• Molar Refractivity: 47.6242 cm^3
• Polarizability: 17.71389 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 293°C; 290-293 °C(lit.); 290-293°C; ca 290°C dec.
• Hydrophobicity(logP): 2.434

Safety Information

• Storage Warning: Irritant
• RTECS: DG1930000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• 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%; 98%
• Linear Formula: H2NC6H2(Cl)2CO2H

DETAILS

Sigma Aldrich - 545988

Packaging
5, 25 g in glass bottle