1,3-dibromopropane

• ChemBase ID: 74387
• Molecular Formular: C3H6Br2
• Molecular Mass: 201.88774
• Monoisotopic Mass: 199.88362419
• SMILES: BrCCCBr
• Canonical SMILES: BrCCCBr
• InChI: InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2
• InChIKey: VEFLKXRACNJHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromopropane
• IUPAC Traditional name: 1,3-dibromopropane
• Synonyms: 1,3-Bis(bromo)propane; Trimethylene Bromide; α,γ-Dibromopropane; ω,ω'-Dibromopropane; NSC 62663; 1,3-Dibromopropane; 1,3-Dibromopropane; Trimethylenebromide; Trimethylene dibromide; 三亚甲基二溴; 1,3-二溴丙烷

Database IDs

• CAS Number: 109-64-8
• EC Number: 203-690-3
• MDL Number: MFCD00000255
• Beilstein Number: 635662
• Merck Index: 149713
• PubChem SID: 162039306; 24860737; 24847685
• PubChem CID: 8001
• Chemspider ID: 7710
• MeSH Name: 1,3-dibromopropane
• Unique Ingredient Identifier: YQR3048IX9
• Wikipedia Title: 1,3-Dibromopropane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9314549
• LogD (pH = 7.4): 1.9314549
• Log P: 1.9314549
• Molar Refractivity: 31.488 cm^3
• Polarizability: 12.185403 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: -34 °C(lit.); -34.20°C (238.95K); -34°C
• Boiling Point: 166.85°C (440K); 167 °C(lit.); 167°C
• Flash Point: 132.8 °F; 54°C(130°F); 56 °C
• Density: 1.989 g mL^-1; 1.989 g/mL at 25 °C(lit.); 1.99
• Refractive Index: 1.5230; 1.524; n20/D 1.524; n20/D 1.524(lit.)
• Vapor Density: 7 (vs air)
• Henry Constant: 11 μmol Pa^-1 kg^-1
• Heat Capacity: 163.7 J K mol^-1

Safety Information

• RTECS: TX8575000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-36/38-51/53; 10-22-38-51/53; R10, R22, R38, R51/53
• Safety Statements: 16-26-36-61; 26-36/37-57-60; S16, S26, S36
• TSCA Listed: 是
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS flame; GHS02; GHS06; GHS07; GHS09
• GHS Signal Word: WARNING; Warning
• LD50: 315 mg kg^-1 (oral, rat)
• GHS Hazard statements: 226, 302, 315, 411; H226-H302-H315-H411; H301-H315-H319-H226-H411-H401
• GHS Precautionary statements: 273; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P273
• Personal Protective Equipment: Eyeshields, Faceshields, 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: ≥99.0% (GC); 98%; 99%
• Grade: purum; ReagentPlus®
• Linear Formula: Br(CH2)3Br

DETAILS

Sigma Aldrich - 125903

Packaging
1 L in glass bottle
50 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - D425850

Substrate specificity of haloalkane dehalogenases.

REFERENCES

• Koudelakova, T., et al.: Biochem. J., 435, 345 (2011)