4-amino-3,5-difluorophenol

• ChemBase ID: 100139
• Molecular Formular: C6H5F2NO
• Molecular Mass: 145.1068064
• Monoisotopic Mass: 145.03392023
• SMILES: Oc1cc(c(c(c1)F)N)F
• Canonical SMILES: Oc1cc(F)c(c(c1)F)N
• InChI: InChI=1S/C6H5F2NO/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H,9H2
• InChIKey: YHQVBHFKCBFNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-difluorophenol
• IUPAC Traditional name: 4-amino-3,5-difluorophenol
• Synonyms: 2,6-Difluoro-4-hydroxyaniline; 4-Amino-3,5-difluorophenol; 4-Amino-3,5-difluorophenol; 4-氨基-3,5-二氟苯酚

Database IDs

• CAS Number: 135086-76-9
• MDL Number: MFCD03094491
• PubChem SID: 162087367
• PubChem CID: 2778761

CALCULATED PROPERTIES

• Acid pKa: 8.573108
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1257138
• LogD (pH = 7.4): 1.0981041
• Log P: 1.1261584
• Molar Refractivity: 33.1721 cm^3
• Polarizability: 11.621851 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-149°C; 147-150°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon
• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 98%