Basic information
- CAS
52709-87-2- Standard SMILES
CCCCOc1ccc(-c2ccc(C#N)cc2)cc1- InChIKey
KPQVQWUNELODQE-UHFFFAOYSA-N- Molecular formula
- C17H17NO
- Average molar mass
- 251.32 g/mol
- Monoisotopic mass
- 251.13101417
Names & identifiers
- Preferred name
- (1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
- IUPAC
- 4-(4-butoxyphenyl)benzonitrile
- English name
- 4-Butoxy-[1,1'-biphenyl]-4'-carbonitrile
- Molecular formula
- C17H17NO
- Molecular weight
- 251.32
Names & synonyms
4'-Butoxy-[1,1'-biphenyl]-4-carbonitrile[1,1'-Biphenyl]-4-carbonitrile, 4'-butoxy-4-Butoxycyanodiphenyl4-Cyano-4'-butoxybiphenyl4'-Butoxy[1,1'-biphenyl]-4-carbonitrileEINECS 258-123-2BRN 27316914'-n-Butyloxy-4-cyanobiphenyl4'-Butoxy-4-biphenylcarbonitrile4'-Butoxy-(1,1'-biphenyl)-4-carbonitrile(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-4-Cyano-4'-n-butoxybiphenyl
Show more names
M124ocbAKOS BAR-2142Butoxybenzonitrile4-cyano-4-butoxyphenyl4-Cyano-4’-butoxybiphenyl
4'-Butoxy(1,1'-biphenyl)-4-carbonitrileDTXSID0068789RefChem:68064DTXCID6041268258-123-2KPQVQWUNELODQE-UHFFFAOYSA-N52709-87-24-Butoxy-4'-cyanobiphenyl
Database identifiers
- CAS
52709-87-2- PubChem CID
- 104292
- DTXSID
DTXSID0068789
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 290
Experimental & physicochemical properties
Chemical ClassesLiquid Crystal (LCM) Monomers
SpringerMaterials PropertiesChemical diffusion
Physicochemical properties
- Melting point
- 75 to · 75.0 to 79.0 °C
- Boiling point
- 405.5 · 405.5±38.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Toluene
- form
- powder to crystal
- color
- White to Almost white
- λmax
- 293 nm · 293nm(Diethyl ether)(lit.)
- CAS DataBase Reference
- 52709 · 52709-87-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 1 · [1,1'-Biphenyl]-4-carbonitrile, 4'-butoxy-(52709-87-2)
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
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- rtecs
- DV1764000
- hs_code
- 29269090
- Toxicity
- LD50 oral in rat: > 10gm/kg
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS09,GHS05
- Hazard statements
- H335-H318-H315-H410
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P273-P391-P501-P280-P305+P351+P338-P310
Chemistry & industry
Uses & manufacturing
General Manufacturing Information[1,1'-Biphenyl]-4-carbonitrile, 4'-butoxy-: INACTIVE
Applications
UsesIntermediates of Liquid Crystals
Suppliers64 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]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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