6-chloro-2-fluoro-3-methylphenol

• ChemBase ID: 7130
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: c1cc(c(c(c1Cl)O)F)C
• Canonical SMILES: Clc1ccc(c(c1O)F)C
• InChI: InChI=1S/C7H6ClFO/c1-4-2-3-5(8)7(10)6(4)9/h2-3,10H,1H3
• InChIKey: HCZRPIVKIPIGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261762-91-8
• MDL Number: MFCD01631376
• PubChem SID: 160970437
• PubChem CID: 2773684

CALCULATED PROPERTIES

• Acid pKa: 7.15437
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9204097
• LogD (pH = 7.4): 2.4952893
• Log P: 2.9298484
• Molar Refractivity: 38.1013 cm^3
• Polarizability: 14.33736 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49°C

Safety Information

• Storage Warning: 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+%