4-chloro-2-fluorophenol

• ChemBase ID: 11729
• Molecular Formular: C6H4ClFO
• Molecular Mass: 146.5467632
• Monoisotopic Mass: 145.99347065
• SMILES: c1c(cc(c(c1)O)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)F)O
• InChI: InChI=1S/C6H4ClFO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
• InChIKey: ZKMUKBBWORLNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluorophenol
• IUPAC Traditional name: 4-chloro-2-fluorophenol
• Synonyms: 4-Chloro-2-fluorophenol; 4-Chloro-2-fluorophenol; 4-Chloro-2-fluorophenol 99%; 4-氯-2-氟苯酚

Database IDs

• CAS Number: 348-62-9
• MDL Number: MFCD00075030
• PubChem SID: 160975036; 24860066
• PubChem CID: 181975

CALCULATED PROPERTIES

• Acid pKa: 7.917045
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4147806
• LogD (pH = 7.4): 2.3021502
• Log P: 2.4164271
• Molar Refractivity: 33.0601 cm^3
• Polarizability: 12.572558 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20 °C(lit.); 20°C
• Boiling Point: 103-104 °C/50 mmHg(lit.); 103-104°C/50mm
• Flash Point: 177.8 °F; 81 °C
• Density: 1.378; 1.378 g/mL at 25 °C(lit.)
• Refractive Index: 1.536; n20/D 1.536(lit.)
• Hydrophobicity(logP): 2.532

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: ClC6H3(F)OH

DETAILS

Sigma Aldrich - 334227

Packaging
5, 25 g in glass bottle