2-amino-4,5-dimethylphenol

• ChemBase ID: 11538
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(c(cc(c(c1)O)N)C)C
• Canonical SMILES: Cc1cc(O)c(cc1C)N
• InChI: InChI=1S/C8H11NO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,9H2,1-2H3
• InChIKey: JEASLLCHQHBBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dimethylphenol
• IUPAC Traditional name: 2-amino-4,5-dimethylphenol
• Synonyms: 2-Amino-4,5-dimethylphenol; 4,5-Dimethyl-2-hydroxyaniline

Database IDs

• CAS Number: 6623-41-2
• MDL Number: MFCD00186226
• PubChem SID: 160974845
• PubChem CID: 81099

CALCULATED PROPERTIES

• Acid pKa: 10.767962
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7195256
• LogD (pH = 7.4): 1.8650941
• Log P: 1.8675973
• Molar Refractivity: 42.8217 cm^3
• Polarizability: 15.600446 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false