2-amino-6-methylphenol

• ChemBase ID: 57966
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: c1(cccc(c1O)N)C
• Canonical SMILES: Oc1c(C)cccc1N
• InChI: InChI=1S/C7H9NO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,8H2,1H3
• InChIKey: ALQKEYVDQYGZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methylphenol
• IUPAC Traditional name: 2-amino-6-methylphenol
• Synonyms: 2-Amino-6-methylphenol; 6-Amino-2-methylphenol

Database IDs

• CAS Number: 17672-22-9
• MDL Number: MFCD03788432
• PubChem SID: 162062729
• PubChem CID: 413657

CALCULATED PROPERTIES

• Acid pKa: 10.717377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2717329
• LogD (pH = 7.4): 1.3527648
• Log P: 1.3541759
• Molar Refractivity: 37.7805 cm^3
• Polarizability: 13.83747 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.067

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%