5-amino-2,4-difluorophenol

• ChemBase ID: 40539
• Molecular Formular: C6H5F2NO
• Molecular Mass: 145.1068064
• Monoisotopic Mass: 145.03392023
• SMILES: c1c(c(cc(c1F)O)N)F
• Canonical SMILES: Nc1cc(O)c(cc1F)F
• InChI: InChI=1S/C6H5F2NO/c7-3-1-4(8)6(10)2-5(3)9/h1-2,10H,9H2
• InChIKey: CXADAFQCFSVRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113512-71-3
• MDL Number: MFCD04973718
• PubChem SID: 162045302
• PubChem CID: 2782999

CALCULATED PROPERTIES

• Acid pKa: 8.396704
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1255668
• LogD (pH = 7.4): 1.0847775
• Log P: 1.1261584
• Molar Refractivity: 33.1721 cm^3
• Polarizability: 11.62194 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177(dec.)°C; 189 - 190 °C; 189-190°C; ca 177°C dec.

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: >95%; >97%; 98%