(trans,trans)-4-(3,5-difluoro-4-((S)-octan-2-yloxy)phenyl)-4'-propyl-1,1'-bi(cyclohexane)

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Basic information

CAS: 185207-90-3
Standard SMILES: CCCCCC[C@H](C)Oc1c(F)cc(C2CCC(C3CCC(CCC)CC3)CC2)cc1F
InChIKey: VDXVHNIYCHTFIC-SMDBJINRSA-N
Molecular formula: C29H46F2O
Average molar mass: 448.7 g/mol
Monoisotopic mass: 448.35167241

Overview

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Names & identifiers

Preferred name: (trans,trans)-4-(3,5-difluoro-4-((S)-octan-2-yloxy)phenyl)-4'-propyl-1,1'-bi(cyclohexane)
IUPAC: 1,3-difluoro-2-[(2S)-octan-2-yl]oxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
English name: [4(S)-[trans(trans)]]-1,3-Difluoro-2-[(1-methylheptyl)oxy]-5-(4'-propyl[1,1'-bicyclohexyl]-4-yl)benzene
Molecular formula: C29H46F2O
Molecular weight: 448.67

Names & synonyms

185207-90-3(trans,trans)-4-(3,5-difluoro-4-((S)-octan-2-yloxy)phenyl)-4'-propyl-1,1'-bi(cyclohexane)S2011 Left[4(s)-[trans(trans)]]-1,3-difluoro-2-[(1-methylheptyl)oxy]-5-(4'-propyl[1,1'-bicyclohexyl]-4-yl)benzene1,3-Difluoro-2-[(2S)-octan-2-yl]oxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene3bcH8OdFPSCHEMBL9025430VDXVHNIYCHTFIC-LTHPYGAZSA-NDTXSID101347345(1s,1's,4s,4'r)-4-(3,5-difluoro-4-(octan-2-yloxy)phenyl)-4'-propyl-1,1'-bi(cyclohexane)MFCD26143183AS-93245

Show more names

S2011(trans,trans)-4-(3,5-difluoro-4-((S)-octan-2-yloxy)phenyl)-4'-propyl-1,1'-bicyclohexylBenzene,1,3-difluoro-2-[[(1S)-1-methylheptyl]oxy]-5-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]-4(S)-[trans(trans)]]-1,3-Difluoro-2-[(1-methylheptyl)oxy]-5-(4''-propyl[1,1''-bicyclohexyl]-4-yl)benzene

F71605F5767104-[3,5-Difluoro-4-(2-octanyloxy)phenyl]-4'-propyl-1,1'-bi(cyclohexyl)(1S,1's,4R,4'S)-4-(3,5-difluoro-4-(((S)-octan-2-yl)oxy)phenyl)-4'-propyl-1,1'-bi(cyclohexane)[4(S)-[trans(trans)]]-1,3-Difluoro-2-[(1-methylheptyl)oxy]-5-(4'-propyl[1,1'-bicyclohexyl]-4-yl)benzene(Chiral Dopant S2011)1,3-difluoro-2-[[(1S)-1-methylheptyl]oxy]-5-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]-Benzene1,3-Difluoro-2-[[(1S)-1-methylheptyl]oxy]-5-[(trans,trans)-4a(2)-propyl[1,1a(2)-bicyclohexyl]-4-yl]benzeneBenzene, 1,3-difluoro-2-[[(1S)-1-methylheptyl]oxy]-5-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]-

Database identifiers

CAS: 185207-90-3
PubChem CID: 67751609
DTXSID: DTXSID101347345
Nikkaji: J2.956.295D

Properties

Computed structural properties

XLogP: 11.7
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 11
Heavy atoms: 32
Formal charge: 0
Complexity: 483

Experimental & physicochemical properties

Chemical Classes · 2 items

Fluorinated Liquid Crystal Monomers (LCM)

Liquid Crystal (LCM) Monomers

Physicochemical properties

Boiling point: 506.9 · 506.9±50.0 °C(Predicted)
Density: 0.99 · 0.990±0.06 g/cm3(Predicted)
InChIKey: VDXVHNIYCHTFIC-SMDBJINRSA-N
SMILES: C1(F)=CC(C2CC[C@H]([C@@H]3CC[C@@H](CCC)CC3)CC2)=CC(F)=C1O[C@@H](C)CCCCCC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501

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

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501

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Compound notes

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