2-amino-3,5-dibromo-6-chlorobenzoic acid

• ChemBase ID: 89178
• Molecular Formular: C7H4Br2ClNO2
• Molecular Mass: 329.37316
• Monoisotopic Mass: 326.82973005
• SMILES: OC(=O)c1c(c(cc(c1Cl)Br)Br)N
• Canonical SMILES: OC(=O)c1c(N)c(Br)cc(c1Cl)Br
• InChI: InChI=1S/C7H4Br2ClNO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,11H2,(H,12,13)
• InChIKey: YCVONUPUCAHKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dibromo-6-chlorobenzoic acid
• IUPAC Traditional name: 2-amino-3,5-dibromo-6-chlorobenzoic acid
• Synonyms: 2-Amino-6-chloro-3,5-dibromobenzoic acid 98%

Database IDs

• CAS Number: 143769-25-9
• MDL Number: MFCD00052697
• PubChem SID: 162076061
• PubChem CID: 2735297

CALCULATED PROPERTIES

• Acid pKa: 3.4523602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5105417
• LogD (pH = 7.4): 0.19187513
• Log P: 3.5934527
• Molar Refractivity: 58.065 cm^3
• Polarizability: 21.970114 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-215°C

Safety Information

• Storage Warning: Irritant