3-amino-4-methylphenol

• ChemBase ID: 91802
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: Nc1c(ccc(c1)O)C
• Canonical SMILES: Oc1ccc(c(c1)N)C
• InChI: InChI=1S/C7H9NO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,8H2,1H3
• InChIKey: NUNAWQZKZVVELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylphenol
• IUPAC Traditional name: phenol, 3-amino-4-methyl-
• Synonyms: 2-Amino-4-hydroxytoluene; 3-Amino-4-methylphenol

Database IDs

• CAS Number: 2836-00-2
• MDL Number: MFCD00075083
• PubChem SID: 162078500
• PubChem CID: 17820

CALCULATED PROPERTIES

• Acid pKa: 10.146829
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3453504
• LogD (pH = 7.4): 1.3532898
• Log P: 1.3541759
• Molar Refractivity: 37.7805 cm^3
• Polarizability: 13.835122 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%