3-bromobut-1-yne

• ChemBase ID: 141714
• Molecular Formular: C4H5Br
• Molecular Mass: 132.9865
• Monoisotopic Mass: 131.95746216
• SMILES: CC(C#C)Br
• Canonical SMILES: CC(C#C)Br
• InChI: InChI=1S/C4H5Br/c1-3-4(2)5/h1,4H,2H3
• InChIKey: PYJVGTWBTIEAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18668-72-9
• MDL Number: MFCD12406807
• Beilstein Number: 1098353
• PubChem SID: 162235948
• PubChem CID: 10942465

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6661681
• LogD (pH = 7.4): 1.6661681
• Log P: 1.6661681
• Molar Refractivity: 26.2948 cm^3
• Polarizability: 9.807771 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 24 °C; 75.2 °F
• Refractive Index: n20/D 1.472

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 10-22-36/37/38
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Linear Formula: BrC(CH3)CC≡H

DETAILS

Sigma Aldrich - 690643

Packaging
1, 5 g in glass bottle