2-(chloromethyl)(2-13C)oxirane

• ChemBase ID: 135194
• Molecular Formular: C3H5ClO
• Molecular Mass: 93.51685484
• Monoisotopic Mass: 93.0062473
• SMILES: C1[13CH](O1)CCl
• Canonical SMILES: ClC[13CH]1CO1
• InChI: InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/i3+1
• InChIKey: BRLQWZUYTZBJKN-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)(2-^1^3C)oxirane
• IUPAC Traditional name: 2-(chloromethyl)(2-^1^3C)oxirane
• Synonyms: Epichlorohydrin-2-13C; 环氧氯丙烷-2-13C

Database IDs

• CAS Number: 159301-45-8
• MDL Number: MFCD04118163
• PubChem SID: 162229469
• PubChem CID: 13000881

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: 8.123073 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: 1.196 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• 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

Product Information

• Isotopic Purity: 99 atom % 13C
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 93.52 by atom % calculation
• Empirical Formula (Hill Notation): 13CC2H5ClO

DETAILS

Sigma Aldrich - 604372

Packaging
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.