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

• ChemBase ID: 135791
• Molecular Formular: C6H4BrI
• Molecular Mass: 288.86035903
• Monoisotopic Mass: 287.87423916
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)Br)I
• Canonical SMILES: Br[13c]1[13cH][13cH][13cH][13cH][13c]1I
• InChI: InChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: OIRHKGBNGGSCGS-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-iodo(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-bromo-2-iodo(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 2-Bromoiodobenzene-13C6; 2-溴碘苯-13C6

Database IDs

• CAS Number: 1173023-32-9
• MDL Number: MFCD08702920
• PubChem SID: 162230063
• PubChem CID: 71309424

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.670943
• Log P: 3.670943
• Molar Refractivity: 47.0433 cm^3
• Polarizability: 18.566034 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.670943

PROPERTIES

Physical Property

• Boiling Point: 120-121 °C/15 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• 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

Product Information

• Isotopic Purity: 99 atom % 13C
• Contains: copper as stabilizer
• Mol. Weight: mol wt 288.80 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H4BrI

DETAILS

Sigma Aldrich - 637815

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.