3-chloro-5-fluorophenol

• ChemBase ID: 100024
• Molecular Formular: C6H4ClFO
• Molecular Mass: 146.5467632
• Monoisotopic Mass: 145.99347065
• SMILES: Oc1cc(cc(c1)F)Cl
• Canonical SMILES: Oc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C6H4ClFO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• InChIKey: ZMFBYTAAMHWQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluorophenol
• IUPAC Traditional name: 3-chloro-5-fluorophenol
• Synonyms: 3-Chloro-5-fluorophenol; 3-Chloro-5-fluorophenol; 3-Chloro-5-fluorophenol 98%; 3-氯-5-氟苯酚

Database IDs

• CAS Number: 202982-70-5
• EC Number: None
• MDL Number: MFCD00042212
• PubChem SID: 162087365
• PubChem CID: 2773713

CALCULATED PROPERTIES

• Acid pKa: 7.840375
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4144619
• LogD (pH = 7.4): 2.283089
• Log P: 2.4164271
• Molar Refractivity: 33.0601 cm^3
• Polarizability: 12.580946 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.537

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34-51/53
• Safety Statements: 26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Hazard statements: H314-H318-H302-H312-H411-H401
• GHS Precautionary statements: P280-P273-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 98%