5-amino-2-methylbenzoic acid

• ChemBase ID: 67159
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1c(ccc(c1)N)C)O
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H9NO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: FSXVZWAWYKMFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methylbenzoic acid
• IUPAC Traditional name: 5-amino-2-methylbenzoic acid
• Synonyms: 5-Amino-2-methylbenzoic acid; 5-Amino-o-toluic acid; 5-Amino-2-methylbenzoic acid; 5-氨基邻甲苯酸; 5-氨基-2-甲基苯甲酸

Database IDs

• CAS Number: 2840-04-2
• MDL Number: MFCD06208351
• PubChem SID: 162032895
• PubChem CID: 10374614

CALCULATED PROPERTIES

• Acid pKa: 4.8195853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36925194
• LogD (pH = 7.4): -1.3806491
• Log P: 0.91566277
• Molar Refractivity: 43.0558 cm^3
• Polarizability: 15.568214 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-199 °C; 194-199°C; 194-199°C
• Hydrophobicity(logP): 1.177

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: H2NC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 696390

Packaging
1, 5 g in glass bottle