1-Hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane

Base Information

• Chemical Name: 1-Hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane
• CAS No.: 121219-38-3
• Molecular Formula: C21H29 N S
• Molecular Weight: 327.53
• European Community (EC) Number: 620-848-0
• DSSTox Substance ID: DTXSID90393397
• Nikkaji Number: J623.509C
• Mol file: 121219-38-3.mol

Synonyms:1-Hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane;121219-38-3;1-HEXYL-4-(4-ISOTHIOCYANATOPHENYL)-BICYC LO(2.2.2)OCTANE, 98;1-hexyl-4-(4-isothiocyanatophenyl)bicyclo(2,2,2)octane;1-Hexyl-4-(4-isothiocyanatophenyl)bicyclo[2,2,2]octane;SCHEMBL4524092;DTXSID90393397;QFAIJDOQNIKXJY-UHFFFAOYSA-N

Chemical Property of 1-Hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane

Chemical Property:

• Vapor Pressure: 2.38E-07mmHg at 25°C
• Melting Point: 50-82℃
• Refractive Index: 1.582
• Boiling Point: 434.6°Cat760mmHg
• Flash Point: 233.8°C
• PSA: 44.45000
• Density: 1.06g/cm³
• LogP: 6.98330
• XLogP3: 9.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 327.20207110
• Heavy Atom Count: 23
• Complexity: 405

Purity/Quality:

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC12CCC(CC1)(CC2)C3=CC=C(C=C3)N=C=S