1-(bromomethyl)(1-13C)benzene

• ChemBase ID: 134659
• Molecular Formular: C7H7Br
• Molecular Mass: 172.02713484
• Monoisotopic Mass: 170.97646706
• SMILES: c1cc[13c](cc1)CBr
• Canonical SMILES: BrC[13c]1ccccc1
• InChI: InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i7+1
• InChIKey: AGEZXYOZHKGVCM-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)(1-^1^3C)benzene
• IUPAC Traditional name: 1-(bromomethyl)(1-^1^3C)benzene
• Synonyms: α-Bromotoluene-(phenyl-1-13C); Benzyl-1-13C bromide; α-溴甲苯-苯基-1-13C; 溴苄-1-13C

Database IDs

• CAS Number: 286013-11-4
• MDL Number: MFCD00190277
• PubChem SID: 162228935
• PubChem CID: 71308847

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7459831
• LogD (pH = 7.4): 2.7459831
• Log P: 2.7459831
• Molar Refractivity: 38.9084 cm^3
• Polarizability: 14.812696 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3--1 °C(lit.)
• Boiling Point: 198-199 °C(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 1.446 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1737
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1737 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 172.02 by atom % calculation
• Linear Formula: 13CC5H5CH2Br

DETAILS

Sigma Aldrich - 586935

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.