4-[3-(trifluoromethyl)phenyl]oxane-4-carbaldehyde

• ChemBase ID: 297623
• Molecular Formular: C13H13F3O2
• Molecular Mass: 258.2363296
• Monoisotopic Mass: 258.08676432
• SMILES: c1cc(cc(c1)C(F)(F)F)C1(CCOCC1)C=O
• Canonical SMILES: O=CC1(CCOCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13F3O2/c14-13(15,16)11-3-1-2-10(8-11)12(9-17)4-6-18-7-5-12/h1-3,8-9H,4-7H2
• InChIKey: DTPGZXZHZSJJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]oxane-4-carbaldehyde
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]oxane-4-carbaldehyde
• Synonyms: Tetrahydro-4-[3-(trifluoromethyl)phenyl]-2H-pyran-4-carboxaldehyde; 4-[3-(Trifluoromethyl)phenyl]tetrahydropyran-4-carboxaldehyde; 4-[3-(三氟甲基)苯基]四氢-2H-吡喃-4-甲醛

Database IDs

• MDL Number: MFCD08061007
• PubChem SID: 180683154
• PubChem CID: 42553290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6067107
• LogD (pH = 7.4): 2.6067107
• Log P: 2.6067107
• Molar Refractivity: 61.0387 cm^3
• Polarizability: 22.553324 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: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%