dibromo(2H2)methane

• ChemBase ID: 146745
• Molecular Formular: CH2Br2
• Molecular Mass: 173.83458
• Monoisotopic Mass: 171.85232406
• SMILES: C(Br)Br
• Canonical SMILES: BrCBr
• InChI: InChI=1S/CH2Br2/c2-1-3/h1H2
• InChIKey: FJBFPHVGVWTDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromo(^2H₂)methane
• IUPAC Traditional name: dibromo(^2H₂)methane
• Synonyms: Methylene-d2 bromide; Dibromomethane-d2; 二溴甲烷-d2

Database IDs

• CAS Number: 22117-86-8
• MDL Number: MFCD00000169
• PubChem SID: 162240937; 24855677
• PubChem CID: 11137644

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.0393913
• LogD (pH = 7.4): 1.0393913
• Log P: 1.0393913
• Molar Refractivity: 22.0715 cm^3
• Polarizability: 8.768689 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99 °C(lit.)
• Density: 2.505 g/mL at 25 °C
• Refractive Index: n20/D 1.5381(lit.)
• Vapor Pressure: 34.9 mmHg ( 20 °C)
• Vapor Density: 5.9 (vs air)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2664
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20-52/53
• Safety Statements: 24-61; 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332-H412
• GHS Precautionary statements: P273
• RID/ADR: UN 2664 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Contains: copper as stabilizer
• Mol. Weight: mol wt 175.83 by atom % calculation
• Linear Formula: CD2Br2

DETAILS

Sigma Aldrich - 259020

Packaging
5 g in ampule