4-acetamido-2-methylbenzoic acid

• ChemBase ID: 92618
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: OC(=O)c1c(cc(cc1)NC(=O)C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-6-5-8(11-7(2)12)3-4-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: AQPDTYYKDYMCTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2-methylbenzoic acid
• IUPAC Traditional name: 4-acetamido-2-methylbenzoic acid
• Synonyms: 4-Acetamido-2-methylbenzoic acid; 4-Acetamido-2-methylbenzoic acid; 4-乙酰氨基-2-甲基苯甲酸

Database IDs

• CAS Number: 103204-69-9
• MDL Number: MFCD02258874
• PubChem SID: 24874715; 162079316
• PubChem CID: 2735224

CALCULATED PROPERTIES

• Acid pKa: 4.043377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08592257
• LogD (pH = 7.4): -1.7517031
• Log P: 1.3819605
• Molar Refractivity: 53.2184 cm^3
• Polarizability: 19.330793 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-242 °C(lit.); 237-242°C; ca 248°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Linear Formula: CH3CONHC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 549665

Packaging
5, 25 g in glass bottle