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

• ChemBase ID: 136527
• Molecular Formular: C6H4BrF
• Molecular Mass: 180.95429223
• Monoisotopic Mass: 179.96816938
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1F)Br
• Canonical SMILES: F[13c]1[13cH][13cH][13c]([13cH][13cH]1)Br
• InChI: InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: AITNMTXHTIIIBB-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1313734-60-9
• MDL Number: MFCD19053168
• PubChem SID: 162230797
• PubChem CID: 71309889

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: 12.943713 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -16 °C(lit.)
• Boiling Point: 150 °C(lit.)
• Flash Point: 127.4 °F; 53 °C
• Density: 1.647 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 180.89 by atom % calculation
• Linear Formula: Br13C6H4F

DETAILS

Sigma Aldrich - 729027

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.