2-chloro-6-fluoro-3-methylphenol

• ChemBase ID: 7656
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: c1cc(c(c(c1F)O)Cl)C
• Canonical SMILES: Fc1ccc(c(c1O)Cl)C
• InChI: InChI=1S/C7H6ClFO/c1-4-2-3-5(9)7(10)6(4)8/h2-3,10H,1H3
• InChIKey: RPTGCWUNGWVQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-3-methylphenol
• IUPAC Traditional name: 2-chloro-6-fluoro-3-methylphenol
• Synonyms: 2-Chloro-4-fluoro-3-hydroxytoluene; 2-Chloro-6-fluoro-m-cresol; 2-Chloro-6-fluoro-3-methylphenol; 2-Chloro-6-fluoro-3-methylphenol; 2-氯-6-氟-3-甲基苯酚

Database IDs

• CAS Number: 261762-90-7
• MDL Number: MFCD01631366
• PubChem SID: 160970963
• PubChem CID: 2773683

CALCULATED PROPERTIES

• Acid pKa: 7.1360197
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9200072
• LogD (pH = 7.4): 2.4837923
• Log P: 2.9298484
• Molar Refractivity: 38.1013 cm^3
• Polarizability: 14.339095 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50°C
• Boiling Point: 211°C
• Refractive Index: 1.5050

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34-51/53
• Safety Statements: 26-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Hazard statements: H314-H318-H302-H411-H401
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%