(3-amino-4-fluorophenyl)methanol

• ChemBase ID: 44494
• Molecular Formular: C7H8FNO
• Molecular Mass: 141.1429232
• Monoisotopic Mass: 141.0589921
• SMILES: c1(c(ccc(c1)CO)F)N
• Canonical SMILES: OCc1ccc(c(c1)N)F
• InChI: InChI=1S/C7H8FNO/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4,9H2
• InChIKey: REROQYYZGYOCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-fluorophenyl)methanol
• IUPAC Traditional name: (3-amino-4-fluorophenyl)methanol
• Synonyms: (3-Amino-4-fluorophenyl)methanol; (3-Amino-4-fluorophenyl)methanol; 2-Fluoro-5-(hydroxymethyl)aniline; 3-Amino-4-fluorobenzyl alcohol

Database IDs

• CAS Number: 227609-86-1
• MDL Number: MFCD09865016
• PubChem SID: 162049257
• PubChem CID: 13563644

CALCULATED PROPERTIES

• Acid pKa: 15.061255
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.519462
• LogD (pH = 7.4): 0.51966935
• Log P: 0.51967204
• Molar Refractivity: 37.7907 cm^3
• Polarizability: 13.620371 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

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

Product Information

• Purity: >95%