1-bromo(2H3)ethene

• ChemBase ID: 138995
• Molecular Formular: C2H3Br
• Molecular Mass: 106.94922
• Monoisotopic Mass: 105.9418121
• SMILES: C=CBr
• Canonical SMILES: BrC=C
• InChI: InChI=1S/C2H3Br/c1-2-3/h2H,1H2
• InChIKey: INLLPKCGLOXCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(^2H₃)ethene
• IUPAC Traditional name: 1-bromo(^2H₃)ethene
• Synonyms: Vinyl-d3 bromide; 乙烯基-d3 溴化物

Database IDs

• CAS Number: 4666-78-8
• MDL Number: MFCD00209809
• PubChem SID: 162233246; 24872840
• PubChem CID: 16213622

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5887144
• LogD (pH = 7.4): 1.5887144
• Log P: 1.5887144
• Molar Refractivity: 17.5954 cm^3
• Polarizability: 7.0416255 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -139 °C(lit.)
• Boiling Point: 16 °C/750 mmHg(lit.)
• Auto Ignition Point: 986 °F
• Density: 1.56 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.435(lit.)
• Vapor Pressure: 1551 mmHg ( 37.8 °C)
• Vapor Density: 3.8 (vs air)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Highly flammable (F+); Toxic (T)
• UN Number: 1085
• German water hazard class: 3
• Hazard Class: 2.1
• Risk Statements: 45-12
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280-H350
• GHS Precautionary statements: P201-P210-P308 + P313-P410 + P403
• RID/ADR: UN 1085 2.1

Product Information

• Isotopic Purity: 98 atom % D
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 109.91 g/mol by atom % calculation
• Linear Formula: D2C=CDBr

DETAILS

Sigma Aldrich - 493503

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.