4-amino-2-methylphenol

• ChemBase ID: 136845
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: Cc1cc(ccc1O)N
• Canonical SMILES: Nc1ccc(c(c1)C)O
• InChI: InChI=1S/C7H9NO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,8H2,1H3
• InChIKey: HDGMAACKJSBLMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylphenol
• IUPAC Traditional name: phenol, 4-amino-2-methyl-
• Synonyms: 4-amino-2-methylphenol; 4-Amino-o-cresol; 4-Amino-2-methylphenol

Database IDs

• CAS Number: 2835-96-3
• EC Number: 220-619-1
• MDL Number: MFCD00007878
• PubChem SID: 24853476; 162231113
• PubChem CID: 76081

CALCULATED PROPERTIES

• Acid pKa: 10.758352
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.94200534
• LogD (pH = 7.4): 1.3452098
• Log P: 1.3541759
• Molar Refractivity: 37.7805 cm^3
• Polarizability: 13.83538 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C; 174-176 °C(lit.)
• Hydrophobicity(logP): 0.697

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 225053

Packaging
1 g in glass bottle