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

• ChemBase ID: 147127
• Molecular Formular: C19H27NS
• Molecular Mass: 301.48938
• Monoisotopic Mass: 301.18642087
• SMILES: CCCCCC[C@H]1CC[C@@H](CC1)c1ccc(cc1)N=C=S
• Canonical SMILES: CCCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C19H27NS/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-15-21/h11-14,16-17H,2-10H2,1H3/t16-,17-
• InChIKey: STLICVZWECVJDT-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-[(1s,4r)-4-hexylcyclohexyl]benzene
• IUPAC Traditional name: 1-isothiocyanato-4-[(1s,4r)-4-hexylcyclohexyl]benzene
• Synonyms: 1-(trans-4-Hexylcyclohexyl)-4-isothiocyanatobenzene; 1-(反-4-己基环己基)-4-异硫氰基苯

Database IDs

• CAS Number: 92444-14-9
• MDL Number: MFCD00134324
• PubChem SID: 162241318; 24862715
• PubChem CID: 3451472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.6199207
• LogD (pH = 7.4): 7.6199226
• Log P: 7.6199226
• Molar Refractivity: 96.8661 cm^3
• Polarizability: 37.39858 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.977 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.532(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-28-36
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)5C6H10C6H4NCS

DETAILS

Sigma Aldrich - 366854

Packaging
1 g in glass bottle