12-Chloro-5-dodecyne

Base Information

• Chemical Name: 12-Chloro-5-dodecyne
• CAS No.: 42513-36-0
• Molecular Formula: C12H21Cl
• Molecular Weight: 200.752
• Hs Code.: 2903299090
• European Community (EC) Number: 255-864-3
• UNII: 35Q66Z1YCK
• DSSTox Substance ID: DTXSID4068402
• Nikkaji Number: J309.936I
• Wikidata: Q81995128
• Mol file: 42513-36-0.mol

Synonyms:12-Chloro-5-dodecyne;42513-36-0;12-Chlorododec-5-yne;5-Dodecyne, 12-chloro-;EINECS 255-864-3;35Q66Z1YCK;1-Chloro-7-dodecyne;n-Butyl 6-chlorohexyl acetylene;12-Chloro-dodec-5-yne;UNII-35Q66Z1YCK;SCHEMBL3317342;DTXSID4068402;MFCD00464356;AKOS015901256;FT-0639795;A825919

Chemical Property of 12-Chloro-5-dodecyne

Chemical Property:

• Vapor Pressure: 0.0153mmHg at 25°C
• Boiling Point: 265.2°Cat760mmHg
• Flash Point: 109.3°C
• PSA: 0.00000
• Density: 0.907g/cm³
• LogP: 4.36930
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 7
• Exact Mass: 200.1331784
• Heavy Atom Count: 13
• Complexity: 149

Purity/Quality:

97% ^*data from raw suppliers

12-Chloro-5-dodecyne, 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T,C
• Hazard Codes: Xn,T,C

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC#CCCCCCCCl

Technology Process of 12-Chloro-5-dodecyne

There total 4 articles about 12-Chloro-5-dodecyne which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

1-bromo-6-chlorohexane (6294-17-3) → 1-chloro-7-dodecyne (42513-36-0)

Guidance literature:

Multi-step reaction with 2 steps

1: Na, liq. NH₃ / diethyl ether

2: NaNH₂ / diethyl ether

With ammonia; sodium; sodium amide; In diethyl ether;

Reference yield:

1-bromo-butane (109-65-9) + 8-chloro-oct-1-yne (24088-97-9) → 1-chloro-7-dodecyne (42513-36-0)

Guidance literature:

With sodium amide; In diethyl ether;

Reference yield:

C13H28BClO (105205-80-9) + hex-1-yne (693-02-7) → 1-chloro-7-dodecyne (42513-36-0)

Guidance literature:

Yield given. Multistep reaction;

DOI:10.1021/jo00374a006

upstream raw materials:

1-bromo-butane

8-chloro-oct-1-yne

C₁₃H₂₈BClO

hex-1-yne

Downstream raw materials:

(Z)-7-dodecenyl acetate

12-chloro-dodec-5c-ene