1,4-ジシアノナフタレン

Naphthalene-1,4-dicarbonitrile

HCID 76414

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3029-30-9
標準SMILES: N#Cc1ccc(C#N)c2ccccc12
InChIKey: BENSWQOUPJQWMU-UHFFFAOYSA-N
分子式: C12H6N2
平均分子量: 178.19 g/mol
単同位体質量: 178.05309819

名称と識別子

優先名称: Naphthalene-1,4-dicarbonitrile
IUPAC: naphthalene-1,4-dicarbonitrile
現地名: 1,4-ジシアノナフタレン
英語名: 1,4-Dicyanonaphthalene
分子式: C12H6N2
分子量: 178.19

名称と別名

Naphthalene-1,4-dicarbonitrile3029-30-91,4-NaphthalenedicarbonitrileEINECS 221-197-1DTXSID00184374NSC 128542RefChem:831854DTXCID10106865221-197-11,4-DicyanonaphthaleneMFCD03093626HP6DS2Q5U8

名称をさらに表示

1,4-ジシアノナフタレン1,4-ナフタレンジカルボニトリルナフタレン-1,4-ジカルボニトリルナフタレン-1,4-ジカルボニトリル, 98+%1,4-Dcyanonaphthalene1,4-Dicyanonaphthalene>Naphthalin-1,4-dicarbonitril1,4-NphthalenedicarbonitrileNAPHTHALENE-1,4-DICARBONITRILE, 98+%

NSC-128542NSC128542UNII-HP6DS2Q5U8ghl.PD_Mitscher_leg0.246SCHEMBL151936SCHEMBL4940405SCHEMBL29489135AKOS022505305

データベース識別子

CAS: 3029-30-9
PubChem CID: 76414
DTXSID: DTXSID00184374
UNII: HP6DS2Q5U8
EC Number: 221-197-1
Nikkaji: J205.334I

物性

構造計算による物性

XLogP: 2.8
極性表面積: 47.6 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 271

物理化学的性質

融点: 209 · 209-211°C
沸点: 401.2 · 401.2±28.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
外見: powder to crystal
色: White to Orange to Green
BRN: 1870226 · 1870226

化学的性質 · 1 件

化学的特性1,4-Dicyanonaphthalene [3029-30-9], naphthalene-1,4-dicarboxylic acid dinitrile, Mr 178.18, mp 208℃, crystallizes in long, colorless needles. 1,4-Dicyanonaphthalene is produced by condensation of 1,2-phenylenediacetonitrile with glyoxal or its bisaldimines. It is used as an intermediate for the synthesis of optical brighteners and dyes from naphtholactams.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 37.5% (3 of 8) of reports.

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 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

Regulatory InformationStatus: Active Update: 30-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23987

Hazard Classes and CategoriesAcute Tox. 3 (12.5%)

安全データ

ridadr: 3276
hs_code: 2926.90.4801
risk_code: 20/21/22-36/37/38
safety_code: 22-36/37/39
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物

化学と産業

応用分野

使用1,4-Dicyanonaphthalene is used in biological studies as electron transfer mechanism of nucleic acid precursors and ctDNA with protein enzymes and several fluorescence probes in both static and excited states.

調製方法

純化方法Purify it by recrystallization from EtOH (charcoal), m 208o, and sublime it in vacuo. [Bradbrook & Linstead J Chem Soc 1742 1936, Beilstein 9 H 917, 9 II 651, 9 III 464.]