2-chloro-4-fluorophenol

• ChemBase ID: 7477
• Molecular Formular: C6H4ClFO
• Molecular Mass: 146.5467632
• Monoisotopic Mass: 145.99347065
• SMILES: c1c(cc(c(c1)O)Cl)F
• Canonical SMILES: Fc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C6H4ClFO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H
• InChIKey: IGYXYGDEYHNFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1996-41-4
• EC Number: 217-876-7
• MDL Number: MFCD00002168
• Beilstein Number: 1861277
• PubChem SID: 24849982; 160970784
• PubChem CID: 74814

CALCULATED PROPERTIES

• Acid pKa: 7.7137394
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4137983
• LogD (pH = 7.4): 2.2459629
• Log P: 2.4164271
• Molar Refractivity: 33.0601 cm^3
• Polarizability: 12.596448 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-23°C; 20-23°C; 23 °C(lit.); 23°C
• Boiling Point: 171-172°C; 171-172°C; 88 °C/4 mmHg(lit.); 88°C/4mm
• Flash Point: 167 °F; 75 °C; 75°C; 75°C(167°F)
• Density: 1.344; 1.344 g/mL at 25 °C(lit.); 1.345
• Refractive Index: 1.530; 1.5300; n20/D 1.53(lit.)

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Irritant/Store under Argon
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X; Irritant (Xi)
• UN Number: UN3265
• 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; 26-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318-H302-H312-H227-H401-H411; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P273-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: ClC6H3(F)OH

DETAILS

Sigma Aldrich - 162442

Packaging
5, 25 g in glass bottle