(5-chloropent-1-yn-1-yl)trimethylsilane

• ChemBase ID: 139415
• Molecular Formular: C8H15ClSi
• Molecular Mass: 174.7432
• Monoisotopic Mass: 174.06315469
• SMILES: C[Si](C)(C)C#CCCCCl
• Canonical SMILES: ClCCCC#C[Si](C)(C)C
• InChI: InChI=1S/C8H15ClSi/c1-10(2,3)8-6-4-5-7-9/h4-5,7H2,1-3H3
• InChIKey: UPVHIBLXQNNITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloropent-1-yn-1-yl)trimethylsilane
• IUPAC Traditional name: (5-chloropent-1-yn-1-yl)trimethylsilane
• Synonyms: 1-Chloro-5-trimethylsilyl-4-pentyne; (5-Chloro-1-pentynyl)trimethylsilane; 1-氯-5-三甲基硅基-4-戊炔; (5-氯-1-戊炔基)三甲基硅烷

Database IDs

• CAS Number: 77113-48-5
• MDL Number: MFCD00671353
• PubChem SID: 24881337; 162233663
• PubChem CID: 2757942

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6208
• LogD (pH = 7.4): 3.6208
• Log P: 3.6208
• Molar Refractivity: 43.3128 cm^3
• Polarizability: 19.113901 Å^3

PROPERTIES

Physical Property

• Boiling Point: 75-77 °C/20.6 mmHg(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 0.977 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4560(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: Cl(CH2)3C≡CSi(CH3)3

DETAILS

Sigma Aldrich - 595918

Packaging
5 g in glass bottle