3-chloro-2-fluoro-5-(trifluoromethyl)phenol

• ChemBase ID: 7140
• Molecular Formular: C7H3ClF4O
• Molecular Mass: 214.5447328
• Monoisotopic Mass: 213.98085528
• SMILES: c1(cc(c(c(c1)O)F)Cl)C(F)(F)F
• Canonical SMILES: Oc1cc(cc(c1F)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF4O/c8-4-1-3(7(10,11)12)2-5(13)6(4)9/h1-2,13H
• InChIKey: OKLHLYVTNGBKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-5-(trifluoromethyl)phenol
• IUPAC Traditional name: 3-chloro-2-fluoro-5-(trifluoromethyl)phenol
• Synonyms: 3-Chloro-4-fluoro-5-hydroxybenzotrifluoride; 3-Chloro-2-fluoro-5-(trifluoromethyl)phenol; 3-Chloro-2-fluoro-5-(trifluoromethyl)phenol; 3-氯-2-氟-5-(三氟甲基)苯酚

Database IDs

• CAS Number: 261763-12-6
• MDL Number: MFCD01631514
• PubChem SID: 160970447
• PubChem CID: 2773771

CALCULATED PROPERTIES

• Acid pKa: 7.368518
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2884862
• LogD (pH = 7.4): 2.9811456
• Log P: 3.2942755
• Molar Refractivity: 39.0338 cm^3
• Polarizability: 14.190415 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.466; 1.4660

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302-H312
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97+%