1-chloronon-4-yne

• ChemBase ID: 302192
• Molecular Formular: C9H15Cl
• Molecular Mass: 158.6684
• Monoisotopic Mass: 158.08622816
• SMILES: CCCCC#CCCCCl
• Canonical SMILES: CCCCC#CCCCCl
• InChI: InChI=1S/C9H15Cl/c1-2-3-4-5-6-7-8-9-10/h2-4,7-9H2,1H3
• InChIKey: RHZYERSKMQJUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloronon-4-yne
• IUPAC Traditional name: 1-chloronon-4-yne
• Synonyms: 1-Chloro-4-nonyne; 1-氯-4-壬炔

Database IDs

• CAS Number: 3416-74-8
• MDL Number: MFCD00041554
• Beilstein Number: 1699510

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9674637
• LogD (pH = 7.4): 3.9674637
• Log P: 3.9674637
• Molar Refractivity: 47.5523 cm^3
• Polarizability: 18.022467 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117°C/40mm
• Density: 0.920
• Refractive Index: 1.4620

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 94%