3-chloro-4-fluorophenol

• ChemBase ID: 7472
• Molecular Formular: C6H4ClFO
• Molecular Mass: 146.5467632
• Monoisotopic Mass: 145.99347065
• SMILES: Oc1cc(c(cc1)F)Cl
• Canonical SMILES: Oc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C6H4ClFO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
• InChIKey: ZQXLIXHVJVAPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorophenol
• IUPAC Traditional name: 3-chloro-4-fluorophenol
• Synonyms: 3-Chloro-4-fluorophenol 98%; 3-Chloro-4-fluorophenol; 3-Chloro-4-fluorophenol; 3-氯-4-氟苯酚

Database IDs

• CAS Number: 2613-23-2
• EC Number: 220-042-5
• MDL Number: MFCD00002257
• Beilstein Number: 3236443
• PubChem SID: 160970779; 24853966
• PubChem CID: 75790

CALCULATED PROPERTIES

• Acid pKa: 8.5919285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4160779
• LogD (pH = 7.4): 2.3895416
• Log P: 2.4164271
• Molar Refractivity: 33.0601 cm^3
• Polarizability: 12.602161 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40 °C(lit.); 38-43°C; 42-44°C
• Boiling Point: 103-104°C/11mm; 104 °C/11 mmHg(lit.); 104°C/11mm
• Flash Point: 108°C; 108°C(226°F); 109 °C; 228.2 °F

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X; Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34-51/53; 36/37/38
• Safety Statements: 26-36/37/39-45-61; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318-H302-H312-H411-H401; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P273-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(F)OH

DETAILS

Sigma Aldrich - 233285

Packaging
10, 50 g in glass bottle