1,8-dibromooctane

• ChemBase ID: 85627
• Molecular Formular: C8H16Br2
• Molecular Mass: 272.02064
• Monoisotopic Mass: 269.96187451
• SMILES: BrCCCCCCCCBr
• Canonical SMILES: BrCCCCCCCCBr
• InChI: InChI=1S/C8H16Br2/c9-7-5-3-1-2-4-6-8-10/h1-8H2
• InChIKey: DKEGCUDAFWNSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dibromooctane
• IUPAC Traditional name: octane, 1,8-dibromo-
• Synonyms: 1,8-Dibromooctane; Octamethylene dibromide; 1,8-Dibromooctane; 八亚甲基二溴; 1,8-二溴辛烷

Database IDs

• CAS Number: 4549-32-0
• EC Number: 224-912-5
• MDL Number: MFCD00000277
• Beilstein Number: 1698114
• PubChem SID: 162072743; 24893848; 24861074
• PubChem CID: 78310

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2270923
• LogD (pH = 7.4): 4.2270923
• Log P: 4.2270923
• Molar Refractivity: 54.5366 cm^3
• Polarizability: 21.013453 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12-16 °C(lit.); 15-16°C; 15-16°C
• Boiling Point: 270-272 °C(lit.); 270-272°C; 270-272°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.468; 1.477 g/mL at 25 °C(lit.)
• Refractive Index: 1.4995; n20/D 1.498(lit.); n20/D 1.499
• Hydrophobicity(logP): 4.632

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: Br(CH2)8Br

DETAILS

Sigma Aldrich - D42607

Packaging
25, 100 g in glass bottle