ethyl 1-(trifluoromethyl)cyclobutane-1-carboxylate

• ChemBase ID: 29751
• Molecular Formular: C8H11F3O2
• Molecular Mass: 196.1669496
• Monoisotopic Mass: 196.07111425
• SMILES: C1(CCC1)(C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCC1)C(F)(F)F
• InChI: InChI=1S/C8H11F3O2/c1-2-13-6(12)7(4-3-5-7)8(9,10)11/h2-5H2,1H3
• InChIKey: AYUISFJYNKIHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(trifluoromethyl)cyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 1-(trifluoromethyl)cyclobutane-1-carboxylate
• Synonyms: 1-(Trifluoromethyl)cyclobutanecarboxylic acid ethyl ester; 1-(Trifluoromethyl)cyclobutanecarboxylic acid ethyl ester; Ethyl 1-(trifluoromethyl)cyclobutanecarboxylate; 1-(三氟甲基)环丁烷羧酸乙酯

Database IDs

• CAS Number: 1040683-08-6
• MDL Number: MFCD10699116
• PubChem SID: 160993058
• PubChem CID: 28309116

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4241626
• LogD (pH = 7.4): 2.4241626
• Log P: 2.4241626
• Molar Refractivity: 39.5951 cm^3
• Polarizability: 15.060928 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-63°C/20mm; 62°C/20 mmHg

Safety Information

• Storage Warning: FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%