1-[bromo(2H2)methyl](2H5)benzene

• ChemBase ID: 145910
• Molecular Formular: C7H7Br
• Molecular Mass: 171.03448
• Monoisotopic Mass: 169.97311222
• SMILES: c1ccc(cc1)CBr
• 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: 1-[bromo(^2H₂)methyl](^2H₅)benzene
• IUPAC Traditional name: 1-[bromo(^2H₂)methyl](^2H₅)benzene
• Synonyms: α-Bromotoluene-d7; Benzyl bromide-d7; α-溴甲苯-d7; 溴苄-d7

Database IDs

• CAS Number: 35656-93-0
• MDL Number: MFCD01075417
• PubChem SID: 24871681; 162240110
• PubChem CID: 12217704

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: 14.8276005 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: 188.6 °F; 87 °C
• Density: 1.497 g/mL at 25 °C
• Refractive Index: n20/D 1.574(lit.)
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H315-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 177.94 by atom % calculation
• Linear Formula: C6D5CD2Br

DETAILS

Sigma Aldrich - 480436

Packaging
5 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.