1-bromo(4-13C)benzene

• ChemBase ID: 134680
• Molecular Formular: C6H5Br
• Molecular Mass: 158.00055484
• Monoisotopic Mass: 156.960817
• SMILES: c1cc(cc[13cH]1)Br
• Canonical SMILES: Brc1cc[13cH]cc1
• InChI: InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1+1
• InChIKey: QARVLSVVCXYDNA-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(4-^1^3C)benzene
• IUPAC Traditional name: 1-bromo(4-^1^3C)benzene
• Synonyms: Bromobenzene-4-13C; 溴苯-4-13C

Database IDs

• CAS Number: 287399-23-9
• MDL Number: MFCD01075589
• PubChem SID: 162228956
• PubChem CID: 66995401

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7419984
• LogD (pH = 7.4): 2.7419984
• Log P: 2.7419984
• Molar Refractivity: 33.6808 cm^3
• Polarizability: 13.090294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -31 °C(lit.)
• Boiling Point: 156 °C(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 1.500 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2514
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-38-51/53
• Safety Statements: 61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H411
• GHS Precautionary statements: P273
• RID/ADR: UN 2514 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 157.99 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H5Br

DETAILS

Sigma Aldrich - 588261

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.