2-amino-4,5-dichlorobenzoic acid

• ChemBase ID: 71018
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: C(=O)(c1c(cc(c(c1)Cl)Cl)N)O
• Canonical SMILES: OC(=O)c1cc(Cl)c(cc1N)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)
• InChIKey: MQWFRBVVABTUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dichlorobenzoic acid
• IUPAC Traditional name: 2-amino-4,5-dichlorobenzoic acid
• Synonyms: 2-Amino-4,5-dichlorobenzoic acid

Database IDs

• CAS Number: 20776-61-8
• MDL Number: MFCD08457795
• PubChem SID: 162036724
• PubChem CID: 12104550

CALCULATED PROPERTIES

• Acid pKa: 4.549534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6547521
• LogD (pH = 7.4): -0.11660487
• Log P: 2.6599922
• Molar Refractivity: 47.6242 cm^3
• Polarizability: 17.727373 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%