3-chloro-2-fluorophenol

• ChemBase ID: 7171
• Molecular Formular: C6H4ClFO
• Molecular Mass: 146.5467632
• Monoisotopic Mass: 145.99347065
• SMILES: c1cc(c(c(c1)O)F)Cl
• Canonical SMILES: Fc1c(O)cccc1Cl
• InChI: InChI=1S/C6H4ClFO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
• InChIKey: PCHPYNHSMSAJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluorophenol
• IUPAC Traditional name: 3-chloro-2-fluorophenol
• Synonyms: 3-Chloro-2-fluorophenol; 3-Chloro-2-fluorophenol; 3-氯-2-氟苯酚

Database IDs

• CAS Number: 2613-22-1
• MDL Number: MFCD01631572
• PubChem SID: 160970478
• PubChem CID: 2773712

CALCULATED PROPERTIES

• Acid pKa: 7.815324
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4143474
• LogD (pH = 7.4): 2.276505
• Log P: 2.4164271
• Molar Refractivity: 33.0601 cm^3
• Polarizability: 12.602324 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38°C
• Boiling Point: 190°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34-51/53
• Safety Statements: 26-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Hazard statements: H314-H318-H302-H312-H411-H401
• GHS Precautionary statements: P280-P273-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 97%; 98%