1-chlorooct-4-yne

• ChemBase ID: 107291
• Molecular Formular: C8H13Cl
• Molecular Mass: 144.64182
• Monoisotopic Mass: 144.0705781
• SMILES: CCCC#CCCCCl
• Canonical SMILES: CCCC#CCCCCl
• InChI: InChI=1S/C8H13Cl/c1-2-3-4-5-6-7-8-9/h2-3,6-8H2,1H3
• InChIKey: JLMMBXPBVPCUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chlorooct-4-yne
• IUPAC Traditional name: 1-chlorooct-4-yne
• Synonyms: 1-CHLORO-4-OCTYNE

Database IDs

• CAS Number: 51575-84-9
• PubChem SID: 162093751
• PubChem CID: 12830099

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.522895
• LogD (pH = 7.4): 3.522895
• Log P: 3.522895
• Molar Refractivity: 42.9513 cm^3
• Polarizability: 16.179977 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203245

MP Biomedicals Rare Chemical collection