1-isothiocyanato-4-[(1s,4r)-4-octylcyclohexyl]benzene

• ChemBase ID: 158547
• Molecular Formular: C21H31NS
• Molecular Mass: 329.54254
• Monoisotopic Mass: 329.217721
• SMILES: CCCCCCCC[C@H]1CC[C@@H](CC1)c1ccc(cc1)N=C=S
• Canonical SMILES: CCCCCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C21H31NS/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-23/h13-16,18-19H,2-12H2,1H3/t18-,19-
• InChIKey: LPCYDIMBPIGDDK-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-[(1s,4r)-4-octylcyclohexyl]benzene
• IUPAC Traditional name: 1-isothiocyanato-4-[(1s,4r)-4-octylcyclohexyl]benzene
• Synonyms: 1-Isothiocyanato-4-(trans-4-octylcyclohexyl)benzene; 1-异硫氰基-4-(反-4-辛基环己基)苯

Database IDs

• CAS Number: 92412-69-6
• MDL Number: MFCD00134325
• PubChem SID: 162252683
• PubChem CID: 4072354

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.509058
• LogD (pH = 7.4): 8.50906
• Log P: 8.50906
• Molar Refractivity: 106.0681 cm^3
• Polarizability: 41.092533 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Boiling Point: 190 °C/0.01 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)7C6H10C6H4NCS

DETAILS

Sigma Aldrich - 366862

Packaging
Packaged in glass bottles