2-bromo-5-acetamidobenzoic acid

• ChemBase ID: 302155
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)Br
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C9H8BrNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: JUWQEPVNDAKOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-acetamidobenzoic acid
• IUPAC Traditional name: 2-bromo-5-acetamidobenzoic acid
• Synonyms: 5-Acetamido-2-bromobenzoic acid hydrate; 5-AcetaMido-2-broMobenzoic acid; 5-乙酰胺基-2-溴苯甲酸 水合物

Database IDs

• CAS Number: 22921-67-1
• MDL Number: MFCD00040902
• Beilstein Number: 3286005

CALCULATED PROPERTIES

• Acid pKa: 3.0946624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73828536
• LogD (pH = 7.4): -1.824924
• Log P: 1.6372917
• Molar Refractivity: 55.8 cm^3
• Polarizability: 20.54817 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%