2,3-difluoro-4-methylphenol

• ChemBase ID: 8990
• Molecular Formular: C7H6F2O
• Molecular Mass: 144.1187464
• Monoisotopic Mass: 144.03867125
• SMILES: c1c(c(c(c(c1)O)F)F)C
• Canonical SMILES: Cc1ccc(c(c1F)F)O
• InChI: InChI=1S/C7H6F2O/c1-4-2-3-5(10)7(9)6(4)8/h2-3,10H,1H3
• InChIKey: NVYIUITYVMVHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-methylphenol
• IUPAC Traditional name: 2,3-difluoro-4-methylphenol
• Synonyms: 2,3-Difluoro-4-methylphenol; 2,3-Difluoro-4-methylphenol; 2,3-二氟-4-甲基苯酚

Database IDs

• CAS Number: 261763-45-5
• MDL Number: MFCD01631651
• PubChem SID: 160972297
• PubChem CID: 2774151

CALCULATED PROPERTIES

• Acid pKa: 8.088441
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4673953
• LogD (pH = 7.4): 2.3882205
• Log P: 2.4685059
• Molar Refractivity: 33.5129 cm^3
• Polarizability: 12.169883 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302-H312
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%