1-chloro-4-(2H3)ethenyl(2H4)benzene

• ChemBase ID: 134992
• Molecular Formular: C8H7Cl
• Molecular Mass: 138.59418
• Monoisotopic Mass: 138.0236279
• SMILES: c1cc(ccc1C=C)Cl
• Canonical SMILES: C=Cc1ccc(cc1)Cl
• InChI: InChI=1S/C8H7Cl/c1-2-7-3-5-8(9)6-4-7/h2-6H,1H2
• InChIKey: KTZVZZJJVJQZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(^2H₃)ethenyl(^2H₄)benzene
• IUPAC Traditional name: 1-chloro-4-(^2H₃)ethenyl(^2H₄)benzene
• Synonyms: 4-Chlorostyrene-d7; 4-氯苯乙烯-d7

Database IDs

• MDL Number: MFCD00084131
• PubChem SID: 162229267
• PubChem CID: 71309022

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3139925
• LogD (pH = 7.4): 3.3139925
• Log P: 3.3139925
• Molar Refractivity: 40.5491 cm^3
• Polarizability: 15.719085 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192 °C(lit.)
• Density: 1.212 g/mL at 25 °C
• Mass Shift: M+7

Product Information

• Isotopic Purity: 98 atom % D
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 145.80 by atom % calculation
• Linear Formula: ClC6D4CD=CD2

DETAILS

Sigma Aldrich - 616788

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.