5-bromo-2-acetamidobenzoic acid

• ChemBase ID: 91113
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: O=C(c1c(ccc(c1)Br)NC(=O)C)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C9H8BrNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: QVABAFHRLMDDLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-acetamidobenzoic acid
• IUPAC Traditional name: 5-bromo-2-acetamidobenzoic acid
• Synonyms: N-Acetyl-5-bromoanthranilic acid; 2-Acetamido-5-bromobenzoic acid; 2-乙酰胺基-5-溴苯甲酸; 2-乙酸胺基-5-溴苯甲酸

Database IDs

• CAS Number: 38985-79-4
• MDL Number: MFCD00040904
• Beilstein Number: 882463
• PubChem SID: 24880222; 162077817
• PubChem CID: 520935

CALCULATED PROPERTIES

• Acid pKa: 3.4135523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21268275
• LogD (pH = 7.4): -1.1121584
• Log P: 2.2872918
• Molar Refractivity: 55.8 cm^3
• Polarizability: 20.547049 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-219 °C(lit.); 222-224°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3CONHC6H3(Br)CO2H

DETAILS

Sigma Aldrich - 568740

Packaging
1, 5 g in glass bottle