3-bromo-2-(bromomethyl)prop-1-ene

• ChemBase ID: 143200
• Molecular Formular: C4H6Br2
• Molecular Mass: 213.89844
• Monoisotopic Mass: 211.88362419
• SMILES: C=C(CBr)CBr
• Canonical SMILES: BrCC(=C)CBr
• InChI: InChI=1S/C4H6Br2/c1-4(2-5)3-6/h1-3H2
• InChIKey: BDHXXBPPYQRWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(bromomethyl)prop-1-ene
• IUPAC Traditional name: 3-bromo-2-(bromomethyl)prop-1-ene
• Synonyms: 3-Bromo-2-bromomethyl-1-propene; 3-溴-2-溴甲基-1-丙烯

Database IDs

• CAS Number: 15378-31-1
• MDL Number: MFCD16621480
• PubChem SID: 162237421
• PubChem CID: 10965866

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2554371
• LogD (pH = 7.4): 2.2554371
• Log P: 2.2554371
• Molar Refractivity: 35.5497 cm^3
• Polarizability: 13.670406 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.860 g/mL at 25 °C
• Refractive Index: n20/D 1.550

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41-52/53
• Safety Statements: 26-39-45-61
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H6Br2

DETAILS

Sigma Aldrich - 721581

Packaging
1 g in glass bottle