8-bromooct-1-ene

• ChemBase ID: 50667
• Molecular Formular: C8H15Br
• Molecular Mass: 191.1087
• Monoisotopic Mass: 190.03571248
• SMILES: C=CCCCCCCBr
• Canonical SMILES: BrCCCCCCC=C
• InChI: InChI=1S/C8H15Br/c1-2-3-4-5-6-7-8-9/h2H,1,3-8H2
• InChIKey: SNMOMUYLFLGQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromooct-1-ene
• IUPAC Traditional name: 8-bromooct-1-ene
• Synonyms: 8-Bromo-1-octene; 8-Bromo-1-octene; 8-溴-1-辛烯

Database IDs

• CAS Number: 2695-48-9
• EC Number: 220-268-4
• MDL Number: MFCD00000275
• Beilstein Number: 2234481
• PubChem SID: 24855199; 162055430
• PubChem CID: 75907

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8196957
• LogD (pH = 7.4): 3.8196957
• Log P: 3.8196957
• Molar Refractivity: 46.6175 cm^3
• Polarizability: 17.84269 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198-199°C
• Flash Point: 172.4 °F; 78 °C
• Density: 1.139; 1.139 g/mL at 25 °C(lit.)
• Refractive Index: 1.467; n20/D 1.467; n20/D 1.467(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96.0% (GC); 97%
• Grade: purum
• Linear Formula: Br(CH2)6CH=CH2

DETAILS

Sigma Aldrich - 252301

Application
Building block used in natural product synthesis.1,2
Packaging
1, 5 g in glass bottle