2-acetamidobenzoic acid

• ChemBase ID: 119931
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(c(NC(=O)C)cccc1)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
• InChIKey: QSACCXVHEVWNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidobenzoic acid
• IUPAC Traditional name: N-acetylanthranilic acid
• Synonyms: 2-acetamidobenzoic acid; N-Acetylanthranilic acid; 2'-Carboxyacetanilide; 2-Acetamidobenzoic acid; N-Acetylanthranilic acid; 2-acetamidobenzoic acid; 2-Carboxyacetanilidd; o-Acetoaminobenozic acid; Acetylanthranilic acid; 2-(Acetylamino)benzoic acid; N-Acetylanthranilic acid; 2-乙酰氨基苯甲酸; 2-乙酰氨基苯甲酸; 邻乙酰氨基苯甲酸

Database IDs

• CAS Number: 89-52-1
• EC Number: 201-914-4
• MDL Number: MFCD00002423
• Beilstein Number: 880371
• PubChem SID: 24890519; 162102841
• PubChem CID: 6971
• CHEBI ID: 36555
• Chemspider ID: 6705
• Wikipedia Title: N-Acetylanthranilic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.561092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41433147
• LogD (pH = 7.4): -1.8376857
• Log P: 1.5185391
• Molar Refractivity: 48.1772 cm^3
• Polarizability: 17.575478 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-188°C; 184-186 °C; 184-187 °C(lit.)

Safety Information

• RTECS: CB2455000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: (CH3CONH)C6H4CO2H
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - A12658

Packaging
25, 100 g in poly bottle