3-(methylamino)benzoic acid

• ChemBase ID: 141499
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: CNc1cccc(c1)C(=O)O
• Canonical SMILES: CNc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
• InChIKey: ZCCNWBPFIBQFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)benzoic acid
• IUPAC Traditional name: 3-(methylamino)benzoic acid
• Synonyms: 3-(Methylamino)benzoic acid; 3-甲氨基苯甲酸

Database IDs

• CAS Number: 51524-84-6
• MDL Number: MFCD00894789
• PubChem SID: 162235733; 24884771
• PubChem CID: 283841

CALCULATED PROPERTIES

• Acid pKa: 5.0306926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.241619
• LogD (pH = 7.4): -1.4792064
• Log P: 0.5501818
• Molar Refractivity: 43.508 cm^3
• Polarizability: 15.642269 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - 665851

Packaging
1, 5 g in glass bottle