2-amino-4,6-dimethylphenol

• ChemBase ID: 11539
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1c(cc(c(c1C)O)N)C
• Canonical SMILES: Cc1cc(C)c(c(c1)N)O
• InChI: InChI=1S/C8H11NO/c1-5-3-6(2)8(10)7(9)4-5/h3-4,10H,9H2,1-2H3
• InChIKey: GISWNAMJAQRJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dimethylphenol
• IUPAC Traditional name: 2-amino-4,6-dimethylphenol
• Synonyms: 3,5-Dimethyl-2-hydroxyaniline; 6-Amino-2,4-xylenol; 5-Amino-4-hydroxy-m-xylene; 2-Amino-4,6-dimethylphenol; 2-Amino-4,6-dimethyl-phenol

Database IDs

• CAS Number: 41458-65-5; 41458-65-5
• MDL Number: MFCD00007691
• PubChem SID: 160974846
• PubChem CID: 100530

CALCULATED PROPERTIES

• Acid pKa: 11.059604
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7415843
• LogD (pH = 7.4): 1.8656204
• Log P: 1.8675973
• Molar Refractivity: 42.8217 cm^3
• Polarizability: 15.602186 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false