4-Isothiocyanatophenyl 4-pentylbicyclo

• CAS: 121235-90-3
• Catalog Number: ACM121235903
• Category: Organic & Printed Electronics
• Molecular Weight: 357.515
• Molecular Formula: C₂₁H₂₇NO₂S
• Synonyms: 4-ISOTHIOCYANATOPHENYL 4-PENTYLBICYCLO;4-isothiocyanatophenyl 4-pentylbicyclo (2.2.2)oct;4-isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carb
• IUPAC Name: (4-isothiocyanatophenyl) 1-pentylbicyclo[2.2.2]octane-4-carboxylate
• Canonical SMILES: CCCCCC12CCC(CC1)(CC2)C(=O)OC3=CC=C(C=C3)N=C=S
• InChI Key: BXZVNXOHCXCVAG-UHFFFAOYSA-N
• Boiling Point: 468.9ºC at 760mmHg
• Melting Point: 73-113.5ºC(lit.)
• Flash Point: 237.4ºC
• Density: 1.14g/cm³
• Exact Mass: 357.17600
• Hazard Statements: Xi: Irritant
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Safety Description: 26-37/39

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C21H27NO2S.

What is the molecular weight of the compound?

The molecular weight of the compound is 357.5 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is (4-isothiocyanatophenyl) 4-pentylbicyclo[2.2.2]octane-1-carboxylate.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C21H27NO2S/c1-2-3-4-9-20-10-13-21(14-11-20,15-12-20)19(23)24-18-7-5-17(6-8-18)22-16-25/h5-8H,2-4,9-15H2,1H3.

What is the InChIKey of the compound?

The InChIKey of the compound is BXZVNXOHCXCVAG-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CCCCCC12CCC(CC1)(CC2)C(=O)OC3=CC=C(C=C3)N=C=S.

What is the CAS number of the compound?

The CAS number of the compound is 121235-90-3.

What is the European Community (EC) number of the compound?

The European Community (EC) number of the compound is 621-980-1.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 7.9.

Is the compound canonicalized?

Yes, the compound is canonicalized.