1-bromopent-2-yne

• ChemBase ID: 148476
• Molecular Formular: C5H7Br
• Molecular Mass: 147.01308
• Monoisotopic Mass: 145.97311222
• SMILES: CCC#CCBr
• Canonical SMILES: CCC#CCBr
• InChI: InChI=1S/C5H7Br/c1-2-3-4-5-6/h2,5H2,1H3
• InChIKey: VDHGRVFJBGRHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromopent-2-yne
• IUPAC Traditional name: 1-bromopent-2-yne
• Synonyms: 1-Bromo-2-pentyne; 2-Pentynyl Bromide; 1-Bromo-2-pentyne; 1-溴-2-戊炔

Database IDs

• CAS Number: 16400-32-1
• EC Number: 240-451-2
• MDL Number: MFCD00236363
• PubChem SID: 24866867; 162242651
• PubChem CID: 85399

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.530592
• LogD (pH = 7.4): 2.530592
• Log P: 2.530592
• Molar Refractivity: 31.9778 cm^3
• Polarizability: 11.596904 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-94 °C/113 mmHg(lit.)
• Flash Point: 105.8 °F; 41 °C
• Density: 1.438 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.498(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C2H5C≡CCH2Br

DETAILS

Sigma Aldrich - 429538

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - B686340

1-Bromo-2-pentyne is a brominated alkyne derivative used as a reagent in a wide variety of organic and organometallic compounds.

REFERENCES

• Barbot, F. et al.: J. Organomet. Chem., 304, 83, (1986)