bromo(2H3)methane

• ChemBase ID: 138214
• Molecular Formular: CH3Br
• Molecular Mass: 94.93852
• Monoisotopic Mass: 93.9418121
• SMILES: CBr
• Canonical SMILES: CBr
• InChI: InChI=1S/CH3Br/c1-2/h1H3
• InChIKey: GZUXJHMPEANEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(^2H₃)methane
• IUPAC Traditional name: bromo(^2H₃)methane
• Synonyms: Methyl-d3 bromide; Bromomethane-d3; 甲基溴-d3; 溴甲烷-d3

Database IDs

• CAS Number: 1111-88-2
• EC Number: 214-186-8
• MDL Number: MFCD00045040
• PubChem SID: 24872385; 162232472
• PubChem CID: 12265499

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.02151
• LogD (pH = 7.4): 1.02151
• Log P: 1.02151
• Molar Refractivity: 14.2958 cm^3
• Polarizability: 5.541223 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -94 °C(lit.)
• Boiling Point: 4 °C(lit.)
• Auto Ignition Point: 996 °F
• Density: 3.41 g/mL at 25 °C(lit.)
• Vapor Pressure: 1420 mmHg ( 20 °C)
• Vapor Density: 3.3 (20 °C, vs air)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1062
• German water hazard class: 3
• Hazard Class: 2.3
• Risk Statements: 23/25-36/37/38-48/20-50-59-68
• Safety Statements: 15-27-36/39-38-45-59-61
• GHS Pictograms: GHS04; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H331-H335-H341-H373-H400
• GHS Precautionary statements: P261-P273-P281-P301 + P310-P305 + P351 + P338-P311
• RID/ADR: UN 1062 2.3
• Supplemental Hazard Statements: Hazardous to the ozone layer.

Product Information

• Isotopic Purity: 99.5 atom % D
• Mol. Weight: mol wt 97.90 by atom % calculation
• Linear Formula: CD3Br

DETAILS

Sigma Aldrich - 488291

Packaging
10 g in steel cylinder
Lecture bottle with brass CGA 110/180 valve
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.
Recommended products
Stainless steel control valves Z146951 or Z187224 is recommended.