Basic information
- CAS
61204-01-1- Standard SMILES
CCCCCC1CCC(c2ccc(C#N)cc2)CC1- InChIKey
FURZYCFZFBYJBT-UHFFFAOYSA-N- Molecular formula
- C18H25N
- Average molar mass
- 255.4 g/mol
- Monoisotopic mass
- 255.1986998
Overview
See also: Benzonitrile, 4-(4-pentylcyclohexyl)-, trans- (annotation moved to).
Names & identifiers
- Preferred name
- 4-(4-Pentylcyclohexyl)benzonitrile
- IUPAC
- 4-(4-pentylcyclohexyl)benzonitrile
- English name
- trans-4-(4-Pentylcyclohexyl)benzonitrile
- Molecular formula
- C18H25N
- Molecular weight
- 255.4
Names & synonyms
4-(4-Pentylcyclohexyl)benzonitrile62788-05-0DTXSID40978451RefChem:1069984DTXCID10103413661204-01-1trans-4-(4-Pentylcyclohexyl)benzonitrile4-(trans-4-Pentylcyclohexyl)benzonitrile4-(trans-4-Pentylcyclohexyl)-benzonitrile4-(trans-4-n-pentylcyclohexyl)benzonitrile4-(TRANS-4'-N-PENTYLCYCLOHEXYL)BENZONITRILEBenzonitrile, 4-(trans-4-pentylcyclohexyl)-
Show more names
PCH55PCHZLI-1114ZHKM-1098Pentacyclohexylbenzonitrile4-(4-pentyl-cyclohexyl)-benzonitrile4-Trans-Pentylcyclohexylcyanobenzene4-(trans-pentylcyclohexyl)benzonitrile1α-(4-Cyanophenyl)-4β-pentylcyclohexane
MFCD00075548306962-78-74-(trans-4-Amylcyclohexyl)benzonitrileBenzonitrile, 4-(4-pentylcyclohexyl)-EINECS 262-656-64-((1s,4r)-4-pentylcyclohexyl)benzonitrile4-[(1S,4R)-4-PENTYLCYCLOHEXYL]BENZONITRILE4-(4-pentylcyclohexyl)benzenecarbonitrile
Database identifiers
- CAS
61204-01-1、62788-05-0- PubChem CID
- 109063
- DTXSID
DTXSID40978451- EC Number
- 262-656-6
- Nikkaji
- J149.503H、J268.413F
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 284
Experimental & physicochemical properties
Chemical ClassesLiquid Crystal (LCM) Monomers
SpringerMaterials PropertiesChemical diffusion
Physicochemical properties
- Melting point
- 30 · 30-55 °C(lit.)
- Boiling point
- 381 · 381.0±21.0 °C(Predicted)
- Density
- 0.97 · 0.97±0.1 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- liquid crystal (nematic)
- color
- White to Almost white
- InChI
- InChI=1S/C18H25N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3/t15-,17-
- InChIKey
- FURZYCFZFBYJBT-JCNLHEQBSA-N
- SMILES
- C(#N)C1=CC=C([C@@H]2CC[C@@H](CCCCC)CC2)C=C1
- CAS DataBase Reference
- 61204 · 61204-01-1(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · Benzonitrile, 4-(trans-4-pentylcyclohexyl)- (61204-01-1)
- UNSPSC Code
- 12352103 · 12352103
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 413 · H413
- Precautionary statements
- 273 · P273-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 · Aquatic Chronic 4
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29269090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H413
- Hazard Classifications
- Aquatic Chronic 4
- Precautionary statements
- P273-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 4-(trans-4-pentylcyclohexyl)-: ACTIVE
Applications
UsesIntermediates of Liquid Crystals
Upstream & downstream products
Upstream raw materials
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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南京予善化工有限公司025-025-85281586 +86-18105181009
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
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郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
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阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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上海钰康生物科技有限公司15618758386 15618758386 · [email protected]
ZHEJIANG JIUZHOU CHEM CO., LTD+86-0576225566889 +86-13454675544 · [email protected]；[email protected]；[email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
北京禾兴源科技有限公司18511709189 · [email protected]
XIAMEN EQUATION CHEMICAL CO.,LTD+86-5926515854 +86-18060954864 · [email protected]
武汉沃轩科技有限公司13322067656 · [email protected]
箴德化工科技（上海）有限公司15601952568 · [email protected]
Related reactions
2 records
Compound notes
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