4-amino-2-(hydroxymethyl)phenol

• ChemBase ID: 41153
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(c(ccc(c1)N)O)CO
• Canonical SMILES: OCc1cc(N)ccc1O
• InChI: InChI=1S/C7H9NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4,8H2
• InChIKey: WSEFOZIMAJPJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(hydroxymethyl)phenol
• IUPAC Traditional name: 4-amino-2-(hydroxymethyl)phenol
• Synonyms: 4-Amino-2-(hydroxymethyl)benzenol

Database IDs

• CAS Number: 104333-09-7
• MDL Number: MFCD03425760
• PubChem SID: 162045916
• PubChem CID: 2763826

CALCULATED PROPERTIES

• Acid pKa: 10.78698
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.083559416
• LogD (pH = 7.4): 0.07081653
• Log P: 0.073404774
• Molar Refractivity: 39.5552 cm^3
• Polarizability: 14.534066 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%