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4-(4-ヘキシルフェニル)ベンゾニトリル

(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-

HCID 38764
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
41122-70-7
標準SMILES
CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey
VADSDVGLFDVIMG-UHFFFAOYSA-N
分子式
C19H21N
平均分子量
263.4 g/mol
単同位体質量
263.16739967

概要

Milky-white thick liquid. (NTP, 1992)

名称と識別子

優先名称
(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
IUPAC
4-(4-hexylphenyl)benzonitrile
現地名
4-(4-ヘキシルフェニル)ベンゾニトリル
英語名
4'-Hexyl-4-biphenylcarbonitrile
分子式
C19H21N
分子量
263.38

名称と別名

41122-70-74-Hexyl-4'-cyanobiphenyl4'-Hexyl-4-biphenylcarbonitrile4'-Hexyl-[1,1'-biphenyl]-4-carbonitrile4'-hexylbiphenyl-4-carbonitrile4-N-HEXYL-4'-CYANOBIPHENYLEINECS 255-228-5CCRIS 6044DTXSID4025404(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-[1,1'-Biphenyl]-4-carbonitrile, 4'-hexyl-4-Cyano-4'-n-hexylbiphenyl
名称をさらに表示
4'-ヘキシル-1,1'-ビフェニル-4-カルボニトリル4-ヘキシル-4'-シアノビフェニル4'-ヘキシルビフェニル-4-カルボニトリル4-ヘキシルビフェニル-4'-カルボニトリル4-シアノ-4'-ヘキシルビフェニル4-(4-ヘキシルフェニル)ベンゾニトリル4'-ヘキシル-4-ビフェニルカルボニトリル4'-ヘキシル[1,1'-ビフェニル]-4-カルボニトリル4(4ヘキシルフェニル)ベンゾニトリル4’-n-ヘキシル-4-シアノビフェニル4′-ヘキシル-4-ビフェニルカルボニトリル6CB4-ヘキシルビフェニル-4′-カルボニトリル4-シアノ-4′-ヘキシルビフェニル4'-ヘキシル-[1,1'-ビフェニル]-4-カルボニトリル4′-ヘキシル-1,1′-ビフェニル-4-カルボニトリル4-ヘキシル-4′-シアノビフェニル4′-ヘキシル[1,1′-ビフェニル]-4-カルボニトリル4′-ヘキシルビフェニル-4-カルボニトリル6CBK18CYKK1C18PIG46RO-CM-5118Cytokeratin endo BTIMTEC-BB SBB008608
4'-Hexyl(1,1'-biphenyl)-4-carbonitrile4'-Hexyl[1,1'-biphenyl]-4-carbonitrileDTXCID9054044'-HEXYL-(1,1'-BIPHENYL)-4-CARBONITRILERefChem:204002CB 6 (LIQUID CRYSTAL)P-HEXYL-P'-CYANOBIPHENYLK 18 (LIQUID CRYSTAL)

データベース識別子

CAS
41122-70-7
PubChem CID
38764
DTXSID
DTXSID4025404
ChEMBL
CHEMBL1442113
EC Number
255-228-5
Nikkaji
J53.466H

物性

構造計算による物性

XLogP
6.2
極性表面積
23.8 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
6
重原子数
20
形式電荷
0
複雑度
297

実験および物理化学的性質

Chemical ClassesLiquid Crystal (LCM) Monomers
SpringerMaterials PropertiesChemical diffusion
Solubilityless than 1 mg/mL at 68 °F (NTP, 1992)
Flash Pointgreater than 220 °F (NTP, 1992)
Physical DescriptionMilky-white thick liquid. (NTP, 1992)

物理化学的性質

融点
30.5 ℃ · 30.5℃ (polymorph)
沸点
185 °C/2mmHg · 185°C/2mmHg(lit.)
比重(密度)
1.02 · 1.02±0.1 g/cm3(Predicted)
屈折率
1.53 · 1.53
闪点
230 °F · >230 °F
貯蔵温度
2 · Sealed in dry,2-8°C
外見
液晶(ネマティック)
色
Colorless to Light orange to Yellow
水溶解度
水にやや溶けにくい (3.2E-5 g/L) (25°C)。
InChI
1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3
InChIKey
VADSDVGLFDVIMG-UHFFFAOYSA-N
SMILES
CCCCCCc1ccc(cc1)-c2ccc(cc2)C#N
CAS データベース
41122 · 41122-70-7(CAS DataBase Reference)
EPAの化学物質情報
4 · 4'-Hexylbiphenyl-4-carbonitrile (41122-70-7)

化学的性質

化学的特性White Crysstalline

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.5% (1 of 40) of reports.

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Reactive GroupNitriles
Reactivity Profile · 1 件

Nitriles, such as 4-N-HEXYL-4'-CYANOBIPHENYL, may polymerize in the presence of metals and some metal compounds. They are incompatible with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

安全データ

wgk
3
tsca
TSCA listed
ridadr
UN 3082 9/PG III
hs_code
2926.90.4801
risk_code
20/21/22-36/37/38
化審法
(4)-831
消防法
危-4-3-III
hazard_code
Xn
safety_code
26-37/39
hazard_class
9
packing_group
III
Hazard Classifications
Aquatic Chronic 4
ストレージクラス
10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing Information[1,1'-Biphenyl]-4-carbonitrile, 4'-hexyl-: ACTIVE
応用分野 · 2 件

使用Used in thermoresponsive meso/nanostructured PS-b-PEO block copolymer-dispersed liquid crystal.4′-hexyl-4-biphenylcarbonitrile, 4′-octyloxy-4-biphenylcarbonitrile and their composite liquid crystals were studied for dielectric properties.Proposed applications are in the field of thermo- and electro optical devices (e.g. optical shutters, smart windows, optical sensors,memories and flexible display devices), n phase array optics (e.g. as switchable birefringent phase shifters).

一般的な説明Milky-white thick liquid.

上流・下流製品情報

上流原料

1,1'-Biphenyl, 4-hexyl-4'-iodo-4-ヘキサノイルビフェニル4-ブロモ-4'-ヘキシルビフェニル4-ヘキシルビフェニルヘキサンノイルクロリドビフェニルシアン化銅(I)1,4-ジブロモベンゼン

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関連反応

1 件
反応記録を作成
HRID 328305 の反応式
HRID 328305反応物としてuspto-grants-1977_04

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