2-bromopropane

• ChemBase ID: 123361
• Molecular Formular: C3H7Br
• Molecular Mass: 122.99168
• Monoisotopic Mass: 121.97311222
• SMILES: BrC(C)C
• Canonical SMILES: CC(Br)C
• InChI: InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3
• InChIKey: NAMYKGVDVNBCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopropane
• IUPAC Traditional name: 2-bromopropane
• Synonyms: 2-bromopropane; Isopropyl bromide; 2-Bromopropane; 异丙基溴; 2-溴丙烷

Database IDs

• CAS Number: 75-26-3
• EC Number: 200-855-1
• MDL Number: MFCD00000147
• Beilstein Number: 741852
• Merck Index: 145210
• PubChem SID: 24885840; 162217714; 24892020
• PubChem CID: 6358
• CHEMBL: 451810
• Chemspider ID: 6118
• MeSH Name: 2-bromopropane
• Wikipedia Title: 2-Bromopropane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.794893
• LogD (pH = 7.4): 1.794893
• Log P: 1.794893
• Molar Refractivity: 23.4632 cm^3
• Polarizability: 9.06201 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 3.2 g L^-1 (at 20 °C) in water
• Apperance: Colorless liquid
• Melting Point: -88.95°C (184.2K); -89 °C(lit.); -89°C
• Boiling Point: 58.85 - 60.85°C (332 - 334 K); 59 °C(lit.); 59-60°C
• Flash Point: 19 °C; 19°C(66°F); 66.2 °F
• Density: 1.31 g mL^-1; 1.31 g/mL at 25 °C(lit.); 1.310
• Refractive Index: 1.4251; 1.4255; n20/D 1.425; n20/D 1.425(lit.)
• Vapor Pressure: 32 kPa (at 20 °C)
• Partition Coefficient: 2.136
• Henry Constant: 1.0 μmol Pa^-1 mol^-1
• Viscosity: 4.894 mPa s (at 20 °C)
• Heat Capacity: 135.6 J K mol^-1
• Std enthalpy of combustion: -2.0537–-2.0501 MJ mol^-1
• Std enthalpy of formation: -129 kJ mol^-1

Safety Information

• RTECS: TX4111000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2344; UN2344
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 60-11-48/20-66; R60, R11, R48/20, R66
• Safety Statements: 53-45; S16, S45
• TSCA Listed: 是
• GHS Pictograms: GHS flame; GHS health hazard; GHS02; GHS08
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  3

  2

  0
• GHS Hazard statements: 225, 360, 373; H225-H360F-H373; H225-H360-H373
• GHS Precautionary statements: 210, 308+313; P201-P210-P308 + P313; P210-P241-P260-P303+P361+P353-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2344 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: ≥99%; ≥99.0% (GC); ≥99.5% (GC); 99%
• Grade: analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2CHBr

DETAILS

Sigma Aldrich - B78114

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 239909

Packaging
10 g in glass bottle

REFERENCES

• Can be used, (K₂CO₃ in DMF), to protect phenolic OH groups as their isopropyl ethers, more stable than benzyl ethers to Lewis acids: J. Chem. Soc., Perkin 1, 2593 (1979).