[bromo(13C)methyl]benzene

• ChemBase ID: 149763
• Molecular Formular: C7H7Br
• Molecular Mass: 172.02713484
• Monoisotopic Mass: 170.97646706
• SMILES: c1ccc(cc1)[13CH2]Br
• Canonical SMILES: Br[13CH2]c1ccccc1
• InChI: InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i6+1
• InChIKey: AGEZXYOZHKGVCM-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [bromo(^1^3C)methyl]benzene
• IUPAC Traditional name: [bromo(^1^3C)methyl]benzene
• Synonyms: α-Bromotoluene-α-13C; Benzyl bromide-α-13C; α-溴甲苯-α-13C; 溴苄-α-13C

Database IDs

• CAS Number: 69838-86-4
• MDL Number: MFCD00083906
• PubChem SID: 24872377; 162243925
• PubChem CID: 12217702

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
• Refractive Index: n20/D 1.575(lit.)
• 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: C6H513CH2Br

DETAILS

Sigma Aldrich - 488194

Packaging
500 mg in ampule
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.