5-amino-4-fluoro-2-methylphenol

• ChemBase ID: 94577
• Molecular Formular: C7H8FNO
• Molecular Mass: 141.1429232
• Monoisotopic Mass: 141.0589921
• SMILES: Oc1cc(c(cc1C)F)N
• Canonical SMILES: Oc1cc(N)c(cc1C)F
• InChI: InChI=1S/C7H8FNO/c1-4-2-5(8)6(9)3-7(4)10/h2-3,10H,9H2,1H3
• InChIKey: HEAQOCBITATQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-fluoro-2-methylphenol
• IUPAC Traditional name: 5-amino-4-fluoro-2-methylphenol
• Synonyms: 5-Amino-4-fluoro-2-methylphenol; 2-Fluoro-5-hydroxy-4-methylaniline; 4-Amino-5-fluoro-2-hydroxytoluene; 5-Amino-4-fluoro-2-methylphenol 98%

Database IDs

• CAS Number: 122455-85-0
• MDL Number: MFCD04972656
• PubChem SID: 162081231
• PubChem CID: 10154098

CALCULATED PROPERTIES

• Acid pKa: 9.781784
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4964489
• LogD (pH = 7.4): 1.495083
• Log P: 1.4968779
• Molar Refractivity: 37.9969 cm^3
• Polarizability: 13.539207 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%