3-bromo-5-acetamidobenzoic acid

• ChemBase ID: 90011
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: O=C(c1cc(cc(c1)Br)NC(=O)C)O
• Canonical SMILES: CC(=O)Nc1cc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C9H8BrNO3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: LDQYJSYWTYAMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-acetamidobenzoic acid
• IUPAC Traditional name: 3-bromo-5-acetamidobenzoic acid
• Synonyms: 3-Acetamido-5-bromobenzoic acid 98%; 3-ACETAMIDO-5-BROMOBENZOIC ACID

Database IDs

• CAS Number: 78238-11-6
• MDL Number: MFCD01098204
• PubChem SID: 162076866
• PubChem CID: 4402648

CALCULATED PROPERTIES

• Acid pKa: 3.7790473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08514323
• LogD (pH = 7.4): -1.634588
• Log P: 1.6372917
• Molar Refractivity: 55.8 cm^3
• Polarizability: 20.545645 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282-284°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%