4-bromobut-1-yne

• ChemBase ID: 141264
• Molecular Formular: C4H5Br
• Molecular Mass: 132.9865
• Monoisotopic Mass: 131.95746216
• SMILES: C#CCCBr
• Canonical SMILES: BrCCC#C
• InChI: InChI=1S/C4H5Br/c1-2-3-4-5/h1H,3-4H2
• InChIKey: XLYOGWXIKVUXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobut-1-yne
• IUPAC Traditional name: 4-bromobut-1-yne
• Synonyms: 4-bromobut-1-yne; 1-Bromo-3-butyne; 4-Bromo-1-butyne; 4-BROMO-1-BUTYNE; 1-溴-3-丁炔; 4-溴-1-丁炔

Database IDs

• CAS Number: 38771-21-0
• MDL Number: MFCD10000883
• PubChem SID: 162235499
• PubChem CID: 11073464

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5382543
• LogD (pH = 7.4): 1.5382543
• Log P: 1.5382543
• Molar Refractivity: 26.631 cm^3
• Polarizability: 9.80053 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 23 °C; 73.4 °F
• Density: 1.417 g/mL at 25 °C
• Refractive Index: n20/D 1.481
• Hydrophobicity(logP): 1.305

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-25-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H317
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4H5Br

DETAILS

Sigma Aldrich - 675725

Packaging
5 g in glass bottle