[1,2-dibromo(2-13C)ethyl]benzene

• ChemBase ID: 135052
• Molecular Formular: C8H8Br2
• Molecular Mass: 264.94977484
• Monoisotopic Mass: 262.90262909
• SMILES: c1ccc(cc1)C([13CH2]Br)Br
• Canonical SMILES: Br[13CH2]C(c1ccccc1)Br
• InChI: InChI=1S/C8H8Br2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2/i6+1
• InChIKey: SHKKTLSDGJRCTR-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2-dibromo(2-^1^3C)ethyl]benzene
• IUPAC Traditional name: [1,2-dibromo(2-^1^3C)ethyl]benzene
• Synonyms: (1,2-Dibromoethyl-2-13C)benzene; 1,2-Dibromo-1-phenylethane-2-13C; Styrene dibromide-(ethyl-2-13C); (1,2-二溴乙基-2-13C)苯; 1,2-二溴-1-苯基乙烷-2-13C; 二溴化苯乙烯-乙基-2-13C

Database IDs

• MDL Number: MFCD00190302
• PubChem SID: 24881858; 162229327
• PubChem CID: 13011073

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6557353
• LogD (pH = 7.4): 3.6557353
• Log P: 3.6557353
• Molar Refractivity: 50.9054 cm^3
• Polarizability: 19.563707 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C(lit.)
• Boiling Point: 139-141 °C/15 mmHg(lit.)
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 264.95 by atom % calculation
• Linear Formula: C6H5CH(Br)13CH2Br

DETAILS

Sigma Aldrich - 603708

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.