2-chloro-4-(trifluoromethyl)phenol

• ChemBase ID: 7486
• Molecular Formular: C7H4ClF3O
• Molecular Mass: 196.5542696
• Monoisotopic Mass: 195.99027709
• SMILES: c1c(c(cc(c1)C(F)(F)F)Cl)O
• Canonical SMILES: Oc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3O/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3,12H
• InChIKey: YNWKEXMSQQUMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)phenol
• Synonyms: 2-Chloro-4-trifluoromethylphenol; 3-Chloro-4-hydroxybenzotrifluoride; 2-Chloro-4-(trifluoromethyl)phenol; 3-Chloro-4-hydroxy-alpha,alpha,alpha-trifluorotoluene; 3-Chloro-4-hydroxybenzotrifluoride 98%; 2-Chloro-4-(trifuloromethyl)phenol

Database IDs

• CAS Number: 35852-58-5
• MDL Number: MFCD00042217
• PubChem SID: 160970793
• PubChem CID: 2736603

CALCULATED PROPERTIES

• Acid pKa: 7.835916
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1495883
• LogD (pH = 7.4): 3.0170739
• Log P: 3.1515737
• Molar Refractivity: 38.8174 cm^3
• Polarizability: 14.226185 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64-66°C/13mm
• Flash Point: 68°C
• Refractive Index: 1.474

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%