4-amino-3,5-dibromobenzoic acid

• ChemBase ID: 293816
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: O=C(O)c1cc(Br)c(N)c(Br)c1
• Canonical SMILES: OC(=O)c1cc(Br)c(c(c1)Br)N
• InChI: InChI=1S/C7H5Br2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
• InChIKey: VWYQFZKTKAMCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dibromobenzoic acid
• IUPAC Traditional name: 4-amino-3,5-dibromobenzoic acid
• Synonyms: 4-Amino-3,5-dibromobenzoic acid

Database IDs

• CAS Number: 4123-72-2
• PubChem SID: 180679347
• PubChem CID: 11959049

CALCULATED PROPERTIES

• Acid pKa: 4.467718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2694695
• LogD (pH = 7.4): -0.49587703
• Log P: 2.339408
• Molar Refractivity: 53.2602 cm^3
• Polarizability: 19.926676 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%