1,4-dibromo(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 135654
• Molecular Formular: C6H4Br2
• Molecular Mass: 241.85988903
• Monoisotopic Mass: 239.88810316
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1Br)Br
• Canonical SMILES: Br[13c]1[13cH][13cH][13c]([13cH][13cH]1)Br
• InChI: InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: SWJPEBQEEAHIGZ-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1,4-dibromo(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 1,4-Dibromobenzene-13C6; 1,4-二溴苯-13C6

Database IDs

• CAS Number: 201595-52-0
• MDL Number: MFCD00142551
• PubChem SID: 162229927
• PubChem CID: 71309355

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.510751
• LogD (pH = 7.4): 3.510751
• Log P: 3.510751
• Molar Refractivity: 41.3036 cm^3
• Polarizability: 16.173248 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 241.80 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H4Br2

DETAILS

Sigma Aldrich - 682276

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.