[5-chloro-2-(trifluoromethoxy)phenyl]methanol

• ChemBase ID: 297048
• Molecular Formular: C8H6ClF3O2
• Molecular Mass: 226.5802496
• Monoisotopic Mass: 226.00084177
• SMILES: c1cc(c(cc1Cl)CO)OC(F)(F)F
• Canonical SMILES: OCc1cc(Cl)ccc1OC(F)(F)F
• InChI: InChI=1S/C8H6ClF3O2/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-3,13H,4H2
• InChIKey: JIVPVUAGDRWIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [5-chloro-2-(trifluoromethoxy)phenyl]methanol
• Synonyms: 5-Chloro-2-(trifluoromethoxy)benzyl alcohol, JRD; 5-氯-2-(三氟甲氧基)苄醇, JRD

Database IDs

• MDL Number: MFCD11519357
• PubChem SID: 180682579
• PubChem CID: 57368624

CALCULATED PROPERTIES

• Acid pKa: 14.51711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2410524
• LogD (pH = 7.4): 3.2410524
• Log P: 3.2410524
• Molar Refractivity: 40.749 cm^3
• Polarizability: 16.788733 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%