1-(4-Hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
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Basic information
- CAS
110499-95-1- Standard SMILES
CCCCCCC1CCC(c2ccc(CCc3ccc(N=C=S)cc3)cc2)CC1- InChIKey
GFLJBHDKHDTGGY-UHFFFAOYSA-N- Molecular formula
- C27H35NS
- Average molar mass
- 405.6 g/mol
- Monoisotopic mass
- 405.24902129
Overview
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Names & identifiers
- Preferred name
- 1-(4-Hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
- IUPAC
- 1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
- English name
- 1-(4-TRANS-HEXYLCYCLOHEXYL)-4-(2-(4-ISO&
- Molecular formula
- C27H35NS
- Molecular weight
- 405.64
Names & synonyms
1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene110499-95-1SCHEMBL1274451SCHEMBL9347184DTXSID303979501-(4-TRANS-HEXYLCYCLOHEXYL)-4-(2-(4-ISO&1-(4-trans-hexylcyclohexyl)-4-(2-(4-iso-thiocyana1-(4-trans-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)eBenzene, 1-(trans-4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]-
Database identifiers
- CAS
110499-95-1- PubChem CID
- 3918405
- DTXSID
DTXSID30397950- Nikkaji
- J2.118.775E
Properties
Computed structural propertiesFilling in
- XLogP
- 11
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 473
Physicochemical properties
- Boiling point
- 526.674 · 526.674±29.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.03 · 1.030±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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