2-chloro-6-fluorophenol

• ChemBase ID: 7670
• Molecular Formular: C6H4ClFO
• Molecular Mass: 146.5467632
• Monoisotopic Mass: 145.99347065
• SMILES: c1ccc(c(c1F)O)Cl
• Canonical SMILES: Oc1c(F)cccc1Cl
• InChI: InChI=1S/C6H4ClFO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
• InChIKey: QIAQIYQASAWZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluorophenol
• IUPAC Traditional name: 2-chloro-6-fluorophenol
• Synonyms: 2-Chloro-6-fluorophenol; 2-Chloro-6-fluorophenol; 2-氯-6-氟苯酚

Database IDs

• CAS Number: 2040-90-6
• EC Number: 433-890-8
• MDL Number: MFCD01631574
• Beilstein Number: 1936441
• PubChem SID: 24881271; 160970977
• PubChem CID: 2773710

CALCULATED PROPERTIES

• Acid pKa: 7.0132985
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.403423
• LogD (pH = 7.4): 1.8894242
• Log P: 2.4164271
• Molar Refractivity: 33.0601 cm^3
• Polarizability: 12.596442 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-65°C; 62-65 °C(lit.); 63-64°C; 66 - 68°C
• Hydrophobicity(logP): 2.202

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Nature polluting (N); Toxic (T); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 36/37/38; 46-22-34-43-62-51/53
• Safety Statements: 26-36; 53-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H340-H361-H314-H318-H302-H317-H411-H401
• GHS Precautionary statements: P261-P305 + P351 + P338; P273-P201-P309-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 - 590169

Packaging
5, 25 g in glass bottle