[bromo(2H2)methyl]benzene

• ChemBase ID: 149610
• Molecular Formular: C7H7Br
• Molecular Mass: 171.03448
• Monoisotopic Mass: 169.97311222
• SMILES: C(c1ccccc1)Br
• Canonical SMILES: BrCc1ccccc1
• InChI: InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: AGEZXYOZHKGVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [bromo(^2H₂)methyl]benzene
• IUPAC Traditional name: [bromo(^2H₂)methyl]benzene
• Synonyms: α-Bromotoluene-α,α-d2; Benzyl bromide-α,α-d2; α-溴甲苯-α,α-d2; 溴苄-α,α-d2

Database IDs

• CAS Number: 51271-29-5
• MDL Number: MFCD00084126
• PubChem SID: 24872376; 162243773
• PubChem CID: 12217700

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: 14.807444 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: 1.455 g/mL at 25 °C
• Refractive Index: n20/D 1.575(lit.)
• Mass Shift: M+2

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: 98 atom % D
• Mol. Weight: mol wt 173.01 by atom % calculation
• Linear Formula: C6H5CD2Br

DETAILS

Sigma Aldrich - 488186

Packaging
1 g 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.