4-bromo-2-acetamidobenzoic acid

• ChemBase ID: 265473
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: c1(c(NC(=O)C)cc(cc1)Br)C(=O)O
• Canonical SMILES: CC(=O)Nc1cc(Br)ccc1C(=O)O
• InChI: InChI=1S/C9H8BrNO3/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: HODOWTASDNNNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-acetamidobenzoic acid
• IUPAC Traditional name: 4-bromo-2-acetamidobenzoic acid
• Synonyms: 4-bromo-2-acetamidobenzoic acid

Database IDs

• MDL Number: MFCD12805958
• PubChem SID: 164321383
• PubChem CID: 14233596

CALCULATED PROPERTIES

• Acid pKa: 3.528533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3230647
• LogD (pH = 7.4): -1.0793748
• Log P: 2.2872918
• Molar Refractivity: 55.8 cm^3
• Polarizability: 20.547068 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.811

Product Information

• Purity: 95%