1,3-dibromoprop-1-ene

• ChemBase ID: 146772
• Molecular Formular: C3H4Br2
• Molecular Mass: 199.87186
• Monoisotopic Mass: 197.86797413
• SMILES: C(/C=C/Br)Br
• Canonical SMILES: BrC/C=C/Br
• InChI: InChI=1S/C3H4Br2/c4-2-1-3-5/h1-2H,3H2
• InChIKey: JWQMKMSVOYQICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromoprop-1-ene
• IUPAC Traditional name: 1,3-dibromoprop-1-ene
• Synonyms: 1,3-Dibromo-1-propene, mixture of cis and trans; 1,3-二溴-1-丙烯（顺反异构体混合物）

Database IDs

• CAS Number: 627-15-6
• MDL Number: MFCD00010351
• PubChem SID: 24856496; 162240964
• PubChem CID: 6393503

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2346654
• LogD (pH = 7.4): 2.2346654
• Log P: 2.2346654
• Molar Refractivity: 31.0781 cm^3
• Polarizability: 11.941247 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-156 °C(lit.)
• Flash Point: 27 °C; 80.6 °F
• Density: 2 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5573(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: BrCH2CH=CHBr

DETAILS

Sigma Aldrich - 276162

Application
Synthetic building block1
Packaging
5, 25 g in glass bottle