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

• ChemBase ID: 135137
• Molecular Formular: C6H4BrF
• Molecular Mass: 180.95429223
• Monoisotopic Mass: 179.96816938
• SMILES: [13cH]1[13cH][13c]([13cH][13c]([13cH]1)Br)F
• Canonical SMILES: F[13c]1[13cH][13cH][13cH][13c]([13cH]1)Br
• InChI: InChI=1S/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: QDFKKJYEIFBEFC-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-bromo-3-fluoro(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 1-Bromo-3-fluorobenzene-13C6; 1-溴-3-氟苯-13C6

Database IDs

• MDL Number: MFCD04118197
• PubChem SID: 162229412
• PubChem CID: 71309107

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8847003
• LogD (pH = 7.4): 2.8847003
• Log P: 2.8847003
• Molar Refractivity: 33.8972 cm^3
• Polarizability: 12.943897 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-151 °C(lit.)
• Density: 1.620 g/mL at 25 °C
• Mass Shift: M+6

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 180.90 by atom % calculation
• Linear Formula: Br13C6H4F

DETAILS

Sigma Aldrich - 606391

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.