3-chloro-5-(trifluoromethyl)phenol

• ChemBase ID: 99917
• Molecular Formular: C7H4ClF3O
• Molecular Mass: 196.5542696
• Monoisotopic Mass: 195.99027709
• SMILES: FC(c1cc(cc(c1)O)Cl)(F)F
• Canonical SMILES: Oc1cc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H
• InChIKey: BPJWMOPEHPOKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 570391-18-3
• MDL Number: MFCD04115852
• PubChem SID: 162086163
• PubChem CID: 3852718

CALCULATED PROPERTIES

• Log P: 3.1515737
• Molar Refractivity: 38.8174 cm^3
• Polarizability: 14.211755 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.360354
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.150979
• LogD (pH = 7.4): 3.1067395

PROPERTIES

Physical Property

• Refractive Index: 1.4850

Safety Information

• Storage Warning: Harmful/Keep Cold
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34-38
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 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%