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

• ChemBase ID: 298141
• Molecular Formular: C13H12F3NO
• Molecular Mass: 255.2356896
• Monoisotopic Mass: 255.08709867
• SMILES: c1cc(cc(c1)C(F)(F)F)C1(CCOCC1)C#N
• Canonical SMILES: N#CC1(CCOCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F3NO/c14-13(15,16)11-3-1-2-10(8-11)12(9-17)4-6-18-7-5-12/h1-3,8H,4-7H2
• InChIKey: CBJRQBNOPDOQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]oxane-4-carbonitrile
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]oxane-4-carbonitrile
• Synonyms: 4-[3-(Trifluromethyl)phenyl]tetrahydropyran-4-carbonitrile; 4-[3-(三氟甲基)苯基]四氢吡喃-4-腈

Database IDs

• MDL Number: MFCD10690659
• PubChem SID: 180683672
• PubChem CID: 43119034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8232758
• LogD (pH = 7.4): 2.8232758
• Log P: 2.8232758
• Molar Refractivity: 60.9434 cm^3
• Polarizability: 22.308157 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97+%