bromo(chloro)(2H2)methane

• ChemBase ID: 137072
• Molecular Formular: CH2BrCl
• Molecular Mass: 129.38358
• Monoisotopic Mass: 127.90283974
• SMILES: C(Cl)Br
• Canonical SMILES: ClCBr
• InChI: InChI=1S/CH2BrCl/c2-1-3/h1H2
• InChIKey: JPOXNPPZZKNXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(chloro)(^2H₂)methane
• IUPAC Traditional name: bromo(chloro)(^2H₂)methane
• Synonyms: Bromochloromethane-d2; 氯溴甲烷-d2

Database IDs

• CAS Number: 3149-74-4
• MDL Number: MFCD00143873
• PubChem SID: 24869322; 162231337
• PubChem CID: 16213001

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.1262904
• LogD (pH = 7.4): 1.1262904
• Log P: 1.1262904
• Molar Refractivity: 19.2549 cm^3
• Polarizability: 7.533772 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -88 °C(lit.)
• Boiling Point: 68 °C(lit.)
• Density: 2.022 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.481(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 1887
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 37/38-41-59
• Safety Statements: 26-39-59
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H420
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• RID/ADR: UN 1887 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 131.38
• Linear Formula: BrCD2Cl

DETAILS

Sigma Aldrich - 457493

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.