3-amino-5-methylphenol

• ChemBase ID: 294371
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: Oc1cc(C)cc(N)c1
• Canonical SMILES: Cc1cc(N)cc(c1)O
• InChI: InChI=1S/C7H9NO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,8H2,1H3
• InChIKey: NCUABBHFJSFKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methylphenol
• IUPAC Traditional name: 3-amino-5-methylphenol
• Synonyms: 3-Amino-5-methylphenol

Database IDs

• CAS Number: 76619-89-1
• PubChem SID: 180679902
• PubChem CID: 3018667

CALCULATED PROPERTIES

• Acid pKa: 9.940242
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3289986
• LogD (pH = 7.4): 1.3526018
• Log P: 1.3541759
• Molar Refractivity: 37.7805 cm^3
• Polarizability: 13.835763 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%