4-isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate

• ChemBase ID: 149322
• Molecular Formular: C21H27NO2S
• Molecular Mass: 357.50958
• Monoisotopic Mass: 357.17625011
• SMILES: CCCCC[C@@]12CC[C@@](CC1)(CC2)C(=O)Oc1ccc(cc1)N=C=S
• Canonical SMILES: CCCCC[C@]12CC[C@](CC1)(CC2)C(=O)Oc1ccc(cc1)N=C=S
• InChI: 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/t20-,21-
• InChIKey: BXZVNXOHCXCVAG-MEMLXQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate
• IUPAC Traditional name: 4-isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate
• Synonyms: 4-Isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate; 4-环戊二基[2.2.2]辛烷-1-羧酸-4-异硫氰基苯酯

Database IDs

• CAS Number: 121235-90-3
• MDL Number: MFCD00213564
• PubChem SID: 162243490; 24863054
• PubChem CID: 4323678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.173462
• LogD (pH = 7.4): 7.1734633
• Log P: 7.1734633
• Molar Refractivity: 105.582 cm^3
• Polarizability: 41.1011 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Melting Point: 73-113.5 °C(lit.)
• Transition Temperature: crystalline phase to nematic phase 74.5 °C; nematic phase to isotropic phase 113.5 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C21H27NO2S

DETAILS

Sigma Aldrich - 370053

Packaging
1 g in glass bottle