(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
Basic information
- CAS
52364-72-4- Standard SMILES
CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1- InChIKey
JPBFKTCKZLMJED-UHFFFAOYSA-N- Molecular formula
- C20H23NO
- Average molar mass
- 293.4 g/mol
- Monoisotopic mass
- 293.17796436
Names & identifiers
- Preferred name
- (1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
- IUPAC
- 4-(4-heptoxyphenyl)benzonitrile
- English name
- 4'-Heptyloxy-4-cyanobiphenyl
- Molecular formula
- C20H23NO
- Molecular weight
- 293.4
Names & synonyms
4'-(Heptyloxy)-[1,1'-biphenyl]-4-carbonitrile[1,1'-Biphenyl]-4-carbonitrile, 4'-(heptyloxy)-4-Heptyloxycyanodiphenyl4-Cyano-4'-heptoxybiphenyl4'-(Heptyloxy)-4-biphenylcarbonitrileRo CB 53244'-(Heptyloxy)[1,1'-biphenyl]-4-carbonitrile4-(4-Heptyloxyphenyl)benzonitrileEINECS 257-876-4BRN 2217183D 1074'-(Heptyloxy)(1,1'-biphenyl)-4-carbonitrile
Show more names
7OCB7cobd107rocb5324Hepthoxybiphenylnitrile4-cyano-4-heptoxobiphenyl4-HEPTYLOXY-4'-CYANOBIPHENYL4'-Heptyloxy-4-cyanobiphenyl
4'-(Heptyloxy)-(1,1'-biphenyl)-4-carbonitrile(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-DTXSID4068747RefChem:68062DTXCID1041182257-876-4JPBFKTCKZLMJED-UHFFFAOYSA-N52364-72-4
Database identifiers
- CAS
52364-72-4- PubChem CID
- 104172
- DTXSID
DTXSID4068747- EC Number
- 257-876-4
- Nikkaji
- J149.513E
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 329
Experimental & physicochemical properties
Chemical ClassesLiquid Crystal (LCM) Monomers
SpringerMaterials PropertiesChemical diffusion
Physicochemical properties
- Melting point
- 54 · 54-57 °C(lit.)
- Boiling point
- 442.9 · 442.9±38.0 °C(Predicted)
- Density
- 1.04 · 1.04±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- almost transparency in Toluene
- form
- liquid crystal (nematic)
- color
- White to Almost white
- CAS DataBase Reference
- 52364 · 52364-72-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 1 · [1,1'-Biphenyl]-4-carbonitrile, 4'-(heptyloxy)-(52364-72-4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H312 (97.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DV1764100
- ridadr
- 3276
- hs_code
- 29269090
- Toxicity
- LD50 oral in rat: > 10gm/kg
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36-24/25
- packing_group
- III
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information[1,1'-Biphenyl]-4-carbonitrile, 4'-(heptyloxy)-: INACTIVE
Applications
UsesIntermediates of Liquid Crystals
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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