2-[chloro(2H2)methyl](2H3)oxirane

• ChemBase ID: 150237
• Molecular Formular: C3H5ClO
• Molecular Mass: 92.5242
• Monoisotopic Mass: 92.00289246
• SMILES: C1C(O1)CCl
• Canonical SMILES: ClCC1CO1
• InChI: InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2
• InChIKey: BRLQWZUYTZBJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[chloro(^2H₂)methyl](^2H₃)oxirane
• IUPAC Traditional name: 2-[chloro(^2H₂)methyl](^2H₃)oxirane
• Synonyms: 2-(Chloromethyl)oxirane-d5; (Chloromethyl)ethylene-d5 Oxide; (Chloromethyl)oxirane-d5; (RS)-Epichlorhydrin-d5; (+/-)-Epichlorohydrin-d5; 1,2-Epoxy-3-chloropropane-d5; 1-Chloro-2,3-epoxypropane-d5; 2,3-Epoxypropyl Chloride-d5; Glycerol Epichlorohydrin-d5; Glycidyl Chloride-d5; J 006-d5; NSC 6747-d5; dl-α-Epichlorohydrin-d5; α-Epichlorohydrin-d5; γ-Chloropropylene Oxide-d5; Epichlorohydrin-d5; Epichlorohydrin-d5; 环氧氯丙烷-d5

Database IDs

• CAS Number: 69533-54-6
• MDL Number: MFCD00144250
• PubChem SID: 24872756; 162244398
• PubChem CID: 16213567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6772814
• LogD (pH = 7.4): 0.6772814
• Log P: 0.6772814
• Molar Refractivity: 20.057 cm^3
• Polarizability: 8.119023 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -57 °C(lit.)
• Boiling Point: 115-117 °C(lit.)
• Flash Point: 33 °C; 91.4 °F
• Density: 1.247 g/mL at 25 °C
• Refractive Index: n20/D 1.438(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2023
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-10-23/24/25-34-43
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H314-H317-H331-H350
• GHS Precautionary statements: P201-P261-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 2023 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 97.45 by atom % calculation
• Empirical Formula (Hill Notation): C3D5ClO

DETAILS

Sigma Aldrich - 492515

Packaging
1 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - E582302

Used as a solvent for natural and synthetic resins, gums, cellulose esters and ethers, paints, varnishes, nail enamels and lacquers, cement for Celluloid. Also, it is used as stabilizer.

REFERENCES

• Smyth, H.F., et al.: J. Ind. Hyg. Toxicol., 30, 63 (1948)