(2-amino-6-bromo-3-fluorophenyl)methanol

• ChemBase ID: 65821
• Molecular Formular: C7H7BrFNO
• Molecular Mass: 220.0389832
• Monoisotopic Mass: 218.96950407
• SMILES: c1cc(c(c(c1Br)CO)N)F
• Canonical SMILES: OCc1c(Br)ccc(c1N)F
• InChI: InChI=1S/C7H7BrFNO/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2,11H,3,10H2
• InChIKey: IYFKUDKXPVLTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-6-bromo-3-fluorophenyl)methanol
• IUPAC Traditional name: (2-amino-6-bromo-3-fluorophenyl)methanol
• Synonyms: (2-Amino-6-bromo-3-fluorophenyl)methanol

Database IDs

• CAS Number: 1227958-14-6
• MDL Number: MFCD22199276
• PubChem SID: 162031560
• PubChem CID: 71299189

CALCULATED PROPERTIES

• Acid pKa: 14.608346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2884156
• LogD (pH = 7.4): 1.2884245
• Log P: 1.2884246
• Molar Refractivity: 45.4135 cm^3
• Polarizability: 16.63553 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%