7-bromohept-1-ene

• ChemBase ID: 50666
• Molecular Formular: C7H13Br
• Molecular Mass: 177.08212
• Monoisotopic Mass: 176.02006242
• SMILES: C=CCCCCCBr
• Canonical SMILES: BrCCCCCC=C
• InChI: InChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h2H,1,3-7H2
• InChIKey: GNYDYUQVALBGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromohept-1-ene
• IUPAC Traditional name: 7-bromohept-1-ene
• Synonyms: 7-Bromo-1-heptene; 7-Bromo-1-heptene; 7-溴-1-庚烯

Database IDs

• CAS Number: 4117-09-3
• MDL Number: MFCD01631137
• PubChem SID: 24874623; 162055429
• PubChem CID: 524450

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.375127
• LogD (pH = 7.4): 3.375127
• Log P: 3.375127
• Molar Refractivity: 42.0165 cm^3
• Polarizability: 16.020866 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 27 °C/1 mmHg(lit.); 27°C/1mm
• Flash Point: 136.4 °F; 58 °C
• Density: 1.162; 1.162 g/mL at 25 °C(lit.)
• Refractive Index: 1.466; n20/D 1.466(lit.)

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥97%; 97%
• Linear Formula: Br(CH2)5CH=CH2

DETAILS

Sigma Aldrich - 527513

Packaging
1, 5 g in glass bottle