4-amino-2,3-difluorophenol

• ChemBase ID: 100144
• Molecular Formular: C6H5F2NO
• Molecular Mass: 145.1068064
• Monoisotopic Mass: 145.03392023
• SMILES: Oc1c(c(c(cc1)N)F)F
• Canonical SMILES: Nc1ccc(c(c1F)F)O
• InChI: InChI=1S/C6H5F2NO/c7-5-3(9)1-2-4(10)6(5)8/h1-2,10H,9H2
• InChIKey: LYFMJLYBTMEYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 163733-99-1
• MDL Number: MFCD03094494
• PubChem SID: 162086451
• PubChem CID: 2778766

CALCULATED PROPERTIES

• Acid pKa: 8.53827
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1252118
• LogD (pH = 7.4): 1.0958536
• Log P: 1.1261584
• Molar Refractivity: 33.1721 cm^3
• Polarizability: 11.619214 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-155(dec.)°C; ca 153°C dec.

Safety Information

• Storage Warning: Toxic/Corrosive/Harmful/Light Sensitive/Air Sensitive/Store under Argon/Store at -20°C
• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%; 98%