1,7-dibromoheptane

• ChemBase ID: 77654
• Molecular Formular: C7H14Br2
• Molecular Mass: 257.99406
• Monoisotopic Mass: 255.94622445
• SMILES: BrCCCCCCCBr
• Canonical SMILES: BrCCCCCCCBr
• InChI: InChI=1S/C7H14Br2/c8-6-4-2-1-3-5-7-9/h1-7H2
• InChIKey: LVWSZGCVEZRFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dibromoheptane
• IUPAC Traditional name: heptane, 1,7-dibromo-
• Synonyms: 1,7-Dibromoheptane; Heptamethylene dibromide; 1,7-Dibromoheptane; 溴化七亚甲基; 1,7-二溴庚烷

Database IDs

• CAS Number: 4549-31-9
• EC Number: 224-910-4
• MDL Number: MFCD00000274
• Beilstein Number: 1734575
• PubChem SID: 24860997; 24848695; 162042526
• PubChem CID: 78309

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7825236
• LogD (pH = 7.4): 3.7825236
• Log P: 3.7825236
• Molar Refractivity: 49.9356 cm^3
• Polarizability: 19.227158 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255 °C(lit.); 63°C
• Flash Point: 113 °C; 235.4 °F
• Density: 1.51 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.503; n20/D 1.503(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Toxic (T); Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-51/53; R:36/37/38
• Safety Statements: 36/37-45-60-61; S:20-25-26-37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H319
• GHS Precautionary statements: P264-P301 + P310-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 2810 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: Br(CH2)7Br

DETAILS

MP Biomedicals - 05208149

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144991

Packaging
10, 50 g in glass bottle