1-(4-amino-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 68689
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(C)c1c(cc(cc1)N)O
• Canonical SMILES: Nc1ccc(c(c1)O)C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,9H2,1H3
• InChIKey: QQZFVONVJPXCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-amino-2-hydroxyphenyl)ethanone
• Synonyms: 1-(4-Amino-2-hydroxyphenyl)ethane-1-one; 1-(4-Amino-2-hydroxyphenyl)ethan-1-one; 4'-Amino-2'-hydroxyacetophenone; 1-(4-amino-2-hydroxyphenyl)ethan-1-one; 1-(4-amino-2-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 2476-29-1
• MDL Number: MFCD00100636
• PubChem SID: 162034419
• PubChem CID: 459296

CALCULATED PROPERTIES

• Polarizability: 15.813924 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.346148
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0477905
• LogD (pH = 7.4): 1.0479065
• Log P: 1.0484021
• Molar Refractivity: 43.1421 cm^3

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

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

Product Information

• Purity: 95+%; TECH