Basic information
- CAS
52709-83-8- Standard SMILES
CCCCc1ccc(-c2ccc(C#N)cc2)cc1- InChIKey
PJPLBHHDTUICNN-UHFFFAOYSA-N- Molecular formula
- C17H17N
- Average molar mass
- 235.32 g/mol
- Monoisotopic mass
- 235.13609955
Names & identifiers
- Preferred name
- [1,1'-Biphenyl]-4-carbonitrile, 4'-butyl-
- IUPAC
- 4-(4-butylphenyl)benzonitrile
- English name
- 4'-Butyl-4-biphenylcarbonitrile
- Molecular formula
- C17H17N
- Molecular weight
- 235.32
Names & synonyms
52709-83-84-Cyano-4'-butylbiphenyl[1,1'-Biphenyl]-4-carbonitrile, 4'-butyl-4'-Butyl[1,1'-biphenyl]-4-carbonitrileEINECS 258-119-04'-Butyl-4-cyanobiphenyl4'-Butyl(1,1'-biphenyl)-4-carbonitrileDTXSID0068785(1,1'-Biphenyl)-4-carbonitrile, 4'-butyl-RefChem:391101DTXCID6041264258-119-0
Show more names
4CBRO-CM-51124-n-Butyl-44-n-Butyl-4'Einecs 258-119-04-n-Butyl-4´TIMTEC-BB SBB0086234-cyano-4'-butadieneButyl biphenyl nitrile
4'-Butyl-[1,1'-Biphenyl]-4-carbonitrile4-BUTYL-4'-CYANOBIPHENYL4'-Butyl-4-biphenylcarbonitrile4-(4-butylphenyl)benzonitrile4-N-Butyl-4'-cyanobiphenylMFCD00506009CS-W0103284-Butyl-4 inverted exclamation mark -cyanobiphenyl
Database identifiers
- CAS
52709-83-8- PubChem CID
- 104288
- DTXSID
DTXSID0068785- UNII
- RL8FB56WM3
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 271
Experimental & physicochemical properties
Chemical ClassesLiquid Crystal (LCM) Monomers
SpringerMaterials PropertiesChemical diffusion
Physicochemical properties
- Melting point
- 49 · 49-51°C
- Boiling point
- 210 · 210-212°C 2mm
- Density
- 1.04 · 1.04±0.1 g/cm3(Predicted)
- Flash point
- 210 · 210-212°C/2mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Almost white
- InChI
- InChI=1S/C17H17N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4H2,1H3
- InChIKey
- PJPLBHHDTUICNN-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(CCCC)C=C2)=CC=C(C#N)C=C1
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
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 (50%)
Safety data
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38-65-20/21
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS08
- safety_code
- 26-36/37/39-60-36/37-9
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H304-H312-H331
- Precautionary statements
- P261-P280h-P301+P310a-P304+P340-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information[1,1'-Biphenyl]-4-carbonitrile, 4'-butyl-: ACTIVE
Applications
UsesIntermediates of Liquid Crystals
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海沛灵生物科技有限公司13127581762 13127581762 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
南京予善化工有限公司025-025-85281586 +86-18105181009 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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