3-chloro(3-13C)prop-1-ene

• ChemBase ID: 135152
• Molecular Formular: C3H5Cl
• Molecular Mass: 77.51745484
• Monoisotopic Mass: 77.01133268
• SMILES: C=C[13CH2]Cl
• Canonical SMILES: Cl[13CH2]C=C
• InChI: InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2/i3+1
• InChIKey: OSDWBNJEKMUWAV-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro(3-^1^3C)prop-1-ene
• IUPAC Traditional name: 3-chloro(3-^1^3C)prop-1-ene
• Synonyms: Allyl chloride-1-13C; 烯丙基氯-1-13C

Database IDs

• MDL Number: MFCD04118141
• PubChem SID: 162229427
• PubChem CID: 12210548

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5672646
• LogD (pH = 7.4): 1.5672646
• Log P: 1.5672646
• Molar Refractivity: 20.475 cm^3
• Polarizability: 7.8345256 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -130 °C(lit.)
• Boiling Point: 44-46 °C(lit.)
• Density: 0.951 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Description: random-1,3-13C1
• Mol. Weight: mol wt 77.51 by atom % calculation
• Linear Formula: H2C=CH13CH2Cl

DETAILS

Sigma Aldrich - 603740

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.