2-ニトロ-4-(トリフルオロメチル)ベンゾニトリル

2-Nitro-4-(trifluoromethyl)benzonitrile

HCID 69902CAS 778-94-9

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: BQCWLXXZTCLGSZ-UHFFFAOYSA-N
分子式: C8H3F3N2O2
平均分子量: 216.12 g/mol
単同位体質量: 216.014662

名称と識別子

優先名称: 2-Nitro-4-(trifluoromethyl)benzonitrile
IUPAC: 2-nitro-4-(trifluoromethyl)benzonitrile
現地名: 2-ニトロ-4-(トリフルオロメチル)ベンゾニトリル
英語名: 2-Nitro-4-(trifluoromethyl)benzonitrile
分子式: C8H3F3N2O2
分子量: 216.12

名称と別名

2-Nitro-4-(trifluoromethyl)benzonitrile778-94-94-Cyano-3-nitrobenzotrifluorideBenzonitrile, 2-nitro-4-(trifluoromethyl)-EINECS 212-298-1UNII-E6Z0MKD079E6Z0MKD079DTXSID40228423EC 212-298-1NSC-88323NSC 88323P-TOLUNITRILE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-

名称をさらに表示

2-ニトロ-4-(トリフルオロメチル)ベンゾニトリル２ニトロ４（トリフルオロメチル）ベンゾニトリル4-シアノ-3-ニトロベンゾトリフルオリド4-Cyano-3-NitroBUTTPARK 32\10-732-Nitro-4-fluoromethylbenzonitrile4-Cyano-3-nitrobenzotrifluoride99%4-Cyano-3-nitrobenzotrifluoride 99%2-Nitro-4-trifluoromethylbenzotrile2-Nitro-4-(trifluoromethyl)benzonitrile 99%

RefChem:88673DTXCID60150914P-TOLUNITRILE, ALPHA,ALPHA,ALPHA-TRIFLUORO-2-NITRO-212-298-1BQCWLXXZTCLGSZ-UHFFFAOYSA-N2-nitro-4-trifluoromethylbenzonitrileMFCD00014684TD1112

データベース識別子

CAS: 778-94-9
PubChem CID: 69902
DTXSID: DTXSID40228423
UNII: E6Z0MKD079
EC Number: 212-298-1
Nikkaji: J193.170I

物性

構造計算による物性

XLogP: 1.9
極性表面積: 69.6 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 0
重原子数: 15
形式電荷: 0
複雑度: 301

実験および物理化学的性質

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

物理化学的性質

融点: 44 · 44-47 °C(lit.)
沸点: 156 · 156-158 °C18 mm Hg(lit.)
比重(密度): 1.5604 · 1.5604 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
色: Low-melting
BRN: 1882259 · 1882259
InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H
InChIKey: BQCWLXXZTCLGSZ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C(F)(F)F)C=C1[N+]([O-])=O
CAS データベース: 778 · 778-94-9(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Cyano-3-nitrobenzotrifluoride(778-94-9)

化学的性質

化学的特性yellow crystalline chunks

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (20.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.