1-hexyl-4-{4-[2-(4-isothiocyanatophenyl)ethyl]phenyl}benzene

• ChemBase ID: 148187
• Molecular Formular: C27H29NS
• Molecular Mass: 399.59086
• Monoisotopic Mass: 399.20207093
• SMILES: CCCCCCc1ccc(cc1)c1ccc(cc1)CCc1ccc(cc1)N=C=S
• Canonical SMILES: CCCCCCc1ccc(cc1)c1ccc(cc1)CCc1ccc(cc1)N=C=S
• InChI: InChI=1S/C27H29NS/c1-2-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28-21-29/h9-20H,2-8H2,1H3
• InChIKey: KXHHFPNEPTUIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-4-{4-[2-(4-isothiocyanatophenyl)ethyl]phenyl}benzene
• IUPAC Traditional name: 1-hexyl-4-{4-[2-(4-isothiocyanatophenyl)ethyl]phenyl}benzene
• Synonyms: 4-Hexyl-4′-[2-(4-isothiocyanatophenyl)ethyl]-1,1′-biphenyl; 4-己基-4′-[2-(4-异硫氰基苯基)乙基]-1,1'-联苯

Database IDs

• CAS Number: 110499-97-3
• MDL Number: MFCD00134447
• PubChem SID: 162242364; 24863214
• PubChem CID: 3907791

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.914922
• LogD (pH = 7.4): 9.914924
• Log P: 9.914924
• Molar Refractivity: 130.6415 cm^3
• Polarizability: 51.3171 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

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%
• Linear Formula: CH3(CH2)5C6H4C6H4CH2CH2C6H4NCS

DETAILS

Sigma Aldrich - 377244

Packaging
250 mg in glass bottle