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

• ChemBase ID: 134675
• Molecular Formular: C7H7Br
• Molecular Mass: 176.99040903
• Monoisotopic Mass: 175.99324125
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)CBr
• Canonical SMILES: BrC[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i1+1,2+1,3+1,4+1,5+1,7+1
• InChIKey: AGEZXYOZHKGVCM-ZXJNGCBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-(bromomethyl)(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: α-Bromotoluene-(phenyl-13C6); Benzyl bromide-(ring-13C6); α-溴甲苯-苯基-13C6; 溴苄-环-13C6

Database IDs

• CAS Number: 286013-10-3
• MDL Number: MFCD00190278
• PubChem SID: 162228951
• PubChem CID: 71308858

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: 1.488 g/mL at 25 °C
• Mass Shift: M+6

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 176.93 by atom % calculation
• Linear Formula: 13C6H5CH2Br

DETAILS

Sigma Aldrich - 588237

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.