4-amino-2,6-dimethylphenol

• ChemBase ID: 55993
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(c(cc(cc1C)N)C)O
• Canonical SMILES: Nc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C8H11NO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,9H2,1-2H3
• InChIKey: OMVFXCQLSCPJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,6-dimethylphenol
• IUPAC Traditional name: 4-amino-2,6-dimethylphenol
• Synonyms: 4-Amino-2,6-dimethylphenol

Database IDs

• CAS Number: 15980-22-0
• MDL Number: MFCD10039560
• PubChem SID: 162060756
• PubChem CID: 82668

CALCULATED PROPERTIES

• Acid pKa: 11.116248
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.277939
• LogD (pH = 7.4): 1.8516544
• Log P: 1.8675973
• Molar Refractivity: 42.8217 cm^3
• Polarizability: 15.601576 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false