4-chloro-3-fluorophenol

• ChemBase ID: 7347
• Molecular Formular: C6H4ClFO
• Molecular Mass: 146.5467632
• Monoisotopic Mass: 145.99347065
• SMILES: Oc1cc(c(cc1)Cl)F
• Canonical SMILES: Oc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C6H4ClFO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
• InChIKey: XLHYAEBESNFTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 348-60-7
• MDL Number: MFCD00042583
• Beilstein Number: 3236440
• PubChem SID: 160970654; 24858492
• PubChem CID: 2724523

CALCULATED PROPERTIES

• Acid pKa: 8.175077
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4155164
• LogD (pH = 7.4): 2.349515
• Log P: 2.4164271
• Molar Refractivity: 33.0601 cm^3
• Polarizability: 12.594525 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54°C; 50-56°C; 54 - 56°C; 54-56 °C(lit.); 54-56°C
• Boiling Point: 84 °C/44 mmHg(lit.); 84°C/44mm; 84°C/44mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.732

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Irritant/Store under Argon
• 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: 95%; 97%; 98%
• Linear Formula: ClC6H3(F)OH

DETAILS

Sigma Aldrich - 306622

Packaging
5 g in glass bottle