5-chloro-2-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 289005
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: O=Cc1cc(Cl)ccc1OC(F)(F)F
• Canonical SMILES: O=Cc1cc(Cl)ccc1OC(F)(F)F
• InChI: InChI=1S/C8H4ClF3O2/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-4H
• InChIKey: VJRCCSALVWMZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 5-chloro-2-(trifluoromethoxy)benzaldehyde
• Synonyms: 5-Chloro-2-(trifluoromethoxy)benzaldehyde; 5-Chloro-2-(trifluoromethoxy)benzaldehyde, JRD; 5-氯-2-(三氟甲氧基)苯甲醛, JRD

Database IDs

• CAS Number: 1092461-15-8
• MDL Number: MFCD11519353
• PubChem SID: 180674536
• PubChem CID: 46835525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7209044
• LogD (pH = 7.4): 3.7209044
• Log P: 3.7209044
• Molar Refractivity: 40.5171 cm^3
• Polarizability: 16.264282 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95+%; 97%