methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate

• ChemBase ID: 16165
• Molecular Formular: C6H7F3O2
• Molecular Mass: 168.1137896
• Monoisotopic Mass: 168.03981412
• SMILES: C1CC1(C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)C1(CC1)C(F)(F)F
• InChI: InChI=1S/C6H7F3O2/c1-11-4(10)5(2-3-5)6(7,8)9/h2-3H2,1H3
• InChIKey: PAWUSHZXEZPDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
• Synonyms: 1-Trifluoromethyl-1-cyclopropanecarboxylic acid methyl ester; Methyl 1-trifluoromethyl-1-cyclopropanecarboxylate; 1-(Trifluoromethyl)cyclopropane-1-carboxylic acid methyl ester; Methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate 95%; 1-(Trifluoromethyl)cyclopropane-1-carboxylic acid methyl ester; Methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate; 1-三氟甲基环丙烷-1-羧酸甲酯; 1-(三氟甲基)环丙烷-1-甲酸甲酯; 1-(三氟甲基)环丙烷-1-羧酸甲酯

Database IDs

• CAS Number: 208242-25-5
• MDL Number: MFCD06801321
• PubChem SID: 160979472
• PubChem CID: 24208784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6227859
• LogD (pH = 7.4): 1.6227859
• Log P: 1.6227859
• Molar Refractivity: 30.2455 cm^3
• Polarizability: 11.542608 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-120°C; 115°C; 64-66°C
• Flash Point: 32 °C; 42°C(108°F); 89.6 °F
• Density: 1.241; 1.241 g/mL at 25 °C
• Refractive Index: n20/D 1.373

Safety Information

• Storage Warning: Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1992; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-36/37/38; 10-36/37/38
• Safety Statements: 23-26-37; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H335; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 96%
• Empirical Formula (Hill Notation): C6H7F3O2

DETAILS

Sigma Aldrich - 694363

Packaging
1 g in glass bottle
250 mg in glass bottle