フルオロアセトニトリル

Acetonitrile, fluoro-

HCID 10420CAS 503-20-8

部分構造検索類似構造を探す

基本情報

標準SMILES: N#CCF
InChIKey: GNFVFPBRMLIKIM-UHFFFAOYSA-N
分子式: C2H2FN
平均分子量: 59.04 g/mol
単同位体質量: 59.01712728

名称と識別子

優先名称: Acetonitrile, fluoro-
IUPAC: 2-fluoroacetonitrile
現地名: フルオロアセトニトリル
英語名: Fluoroacetonitrile
分子式: C2H2FN
分子量: 59.04

名称と別名

Fluoroacetonitrile503-20-8ACETONITRILE, FLUORO-Fluoromethyl cyanideMonofluoroacetonitrileBRN 1697891DTXSID10198301RefChem:552411DTXCID00120792610-523-12-fluoroacetonitrileMFCD00009969

名称をさらに表示

フルオロアセトニトリル2-フルオロアセトニトリルSKL071Floroacetonitrilefluoro-acetonitril2-fluoroethanenitrileFluoroacetonitrile,99%

4-02-00-00455 (Beilstein Handbook Reference)C2H2FNfluoro-acetonitrile2-fluoro-acetonitrileFCH2CNFluoroacetonitrile, 98%SCHEMBL575089SCHEMBL869056

データベース識別子

CAS: 503-20-8
PubChem CID: 10420
DTXSID: DTXSID10198301
EC Number: 610-523-1
Nikkaji: J55.004C

物性

構造計算による物性

XLogP: 0.4
極性表面積: 23.8 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: 4
形式電荷: 0
複雑度: 41.2

実験および物理化学的性質

SpringerMaterials PropertiesCoriolis coupling

物理化学的性質

融点: -13 °C · -13 °C
沸点: 79 · 79-80 °C (lit.)
比重(密度): 1.061 g/mL · 1.061 g/mL at 25 °C (lit.)
屈折率: 1.333 · 1.333
闪点: 7 °F · 7°F
水溶解度: Slightly soluble in water
外見: clear liquid
色: Colorless to Almost colorless
InChI: InChI=1S/C2H2FN/c3-1-2-4/h1H2
InChIKey: GNFVFPBRMLIKIM-UHFFFAOYSA-N
SMILES: C(#N)CF
CAS データベース: 503 · 503-20-8(CAS DataBase Reference)
NISTの化学物質情報: Fluoroacetonitrile(503-20-8)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

安全データ

wgk: 3
rtecs: AM0175000
ridadr: UN 3273
hs_code: 2926907090
risk_code: 11-23/24/25-36/37/38
消防法: 危-4-1-II
hazard_code: F;T,T,F
safety_code: 16-26-27-36/37/39-45
hazard_class: 3.1
packing_group: II
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

使用Fluoroacetonitrile is a water disinfectant byproduct that showed weak inhibition of rat hepatic glutathione S-transferases in vitro. Fluoroacetonitrile is also a reagent in the preparation of the PAD4 inhibitor F-Amidine.