3-acetamidobenzoic acid

• ChemBase ID: 112882
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: CC(=O)Nc1cccc(c1)C(=O)O
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
• InChIKey: RGDPZMQZWZMONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamidobenzoic acid
• IUPAC Traditional name: 3-acetylaminobenzoic acid
• Synonyms: m-ACETAMINOBENZOIC ACID; 3-acetamidobenzoic acid; 3-Acetamidobenzoic acid; 3'-Carboxyacetanilide; 3-乙酰氨基苯甲酸

Database IDs

• CAS Number: 587-48-4
• EC Number: 209-600-9
• MDL Number: MFCD00013983
• Beilstein Number: 2210867
• PubChem SID: 162097574; 24844992
• PubChem CID: 48847

CALCULATED PROPERTIES

• Acid pKa: 3.9197376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71813756
• LogD (pH = 7.4): -2.3347433
• Log P: 0.8685391
• Molar Refractivity: 48.1772 cm^3
• Polarizability: 17.573744 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-252 °C; 249-252°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C9H9NO3

DETAILS

MP Biomedicals - 05226394

MP Biomedicals Rare Chemical collection