1,4-dibromopentane

• ChemBase ID: 108882
• Molecular Formular: C5H10Br2
• Molecular Mass: 229.9409
• Monoisotopic Mass: 227.91492432
• SMILES: CC(Br)CCCBr
• Canonical SMILES: BrCCCC(Br)C
• InChI: InChI=1S/C5H10Br2/c1-5(7)3-2-4-6/h5H,2-4H2,1H3
• InChIKey: CNBFRBXEGGRSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromopentane
• IUPAC Traditional name: pentane, 1,4-dibromo-
• Synonyms: 1,4-DIBROMOPENTANE; 1,4-Dibromopentane; 1,4-二溴戊烷

Database IDs

• CAS Number: 626-87-9
• EC Number: 210-967-2
• MDL Number: MFCD00000153
• Beilstein Number: 605295
• PubChem SID: 24860712; 162090468; 24855180
• PubChem CID: 79082

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8653927
• LogD (pH = 7.4): 2.8653927
• Log P: 2.8653927
• Molar Refractivity: 40.5514 cm^3
• Polarizability: 15.682523 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -34.4 °C(lit.); -34°C
• Boiling Point: 102-103°C/15mm; 98-99 °C/25 mmHg(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.687; 1.687 g/mL at 25 °C(lit.)
• Refractive Index: 1.5085; n20/D 1.508; n20/D 1.5085(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95% (GC); 97%
• Grade: technical
• Linear Formula: Br(CH2)3CHBrCH3

DETAILS

MP Biomedicals - 05209090

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 252077

Packaging
25 g in glass bottle