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

• ChemBase ID: 138793
• Molecular Formular: C16H21NS
• Molecular Mass: 259.40964
• Monoisotopic Mass: 259.13947068
• SMILES: CCC[C@H]1CC[C@@H](CC1)c1ccc(cc1)N=C=S
• Canonical SMILES: CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C16H21NS/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17-12-18/h8-11,13-14H,2-7H2,1H3/t13-,14-
• InChIKey: IPCQSBSEIBDYIY-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92412-67-4
• MDL Number: MFCD00134314
• PubChem SID: 162233044; 24862637
• PubChem CID: 595323

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.286215
• LogD (pH = 7.4): 6.2862167
• Log P: 6.2862167
• Molar Refractivity: 83.0631 cm^3
• Polarizability: 31.857698 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Melting Point: 41-44 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Transition Temperature: crystalline phase to nematic phase 38.5 °C; nematic phase to isotropic phase 41.5 °C

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: CH3CH2CH2C6H10C6H4NCS