3-amino-4-methylbenzoic acid

• ChemBase ID: 68686
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1cc(c(cc1)C)N)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: XKFIFYROMAAUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylbenzoic acid
• IUPAC Traditional name: 3-amino-4-methylbenzoic acid
• Synonyms: 3-Amino-4-methylbenzoic acid; 3-Amino-p-toluic acid; 3-Amino-4-methylbenzoic acid; 3-氨基对甲苯酸; 3-氨基-4-甲基苯甲酸

Database IDs

• CAS Number: 2458-12-0
• EC Number: 219-543-1
• MDL Number: MFCD00007742
• Beilstein Number: 2082449
• PubChem SID: 24891074; 162034416
• PubChem CID: 75568

CALCULATED PROPERTIES

• Acid pKa: 4.98448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.66211706
• LogD (pH = 7.4): -1.090009
• Log P: 1.1878865
• Molar Refractivity: 43.0558 cm^3
• Polarizability: 15.568057 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168 °C(lit.); 164-168°C; 164-168°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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: 95+%; 98%; 99%
• Linear Formula: H2NC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - A62809

Packaging
50 g in poly bottle