2-(fluoromethyl)oxirane

• ChemBase ID: 95660
• Molecular Formular: C3H5FO
• Molecular Mass: 76.0696032
• Monoisotopic Mass: 76.032443
• SMILES: O1CC1CF
• Canonical SMILES: FCC1CO1
• InChI: InChI=1S/C3H5FO/c4-1-3-2-5-3/h3H,1-2H2
• InChIKey: OIFAHDAXIUURLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(fluoromethyl)oxirane
• IUPAC Traditional name: epifluorohydrin
• Synonyms: 2-(Fluoromethyl)oxirane; 3-Fluoro-1,2-epoxypropane; 3-Fluoro-1,2-propenoxide; 1,2-Epoxy-3-fluoropropane; Epifluorohydrin; 1,2-环氧-3-氟丙烷; 环氧氟丙烷

Database IDs

• CAS Number: 503-09-3
• EC Number: 207-960-1
• MDL Number: MFCD00005131
• PubChem SID: 24894386; 162082309
• PubChem CID: 10418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.21378133
• LogD (pH = 7.4): 0.21378133
• Log P: 0.21378133
• Molar Refractivity: 15.3139 cm^3
• Polarizability: 6.0658283 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86 °C(lit.); 85-86°C
• Flash Point: 39.2 °F; 4 °C; 4°C
• Density: 1.067; 1.067 g/mL at 25 °C(lit.)
• Refractive Index: 1.368; n20/D 1.368(lit.)

Safety Information

• Storage Warning: Extremely Flammable/Corrosive
• RTECS: TZ3325000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-34
• Safety Statements: 16-26-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H314-H331
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C3H5FO

DETAILS

Sigma Aldrich - E1101

Packaging
1 g in ampule