Benzonitrile, 4-chloro-3-nitro- (HCID 13655)

名称と識別子

優先名称: Benzonitrile, 4-chloro-3-nitro-
IUPAC: 4-chloro-3-nitrobenzonitrile
現地名: 4-クロロ-3-ニトロベンゾニトリル
英語名: 4-Chloro-3-nitrobenzonitrile
分子式: C7H3ClN2O2
分子量: 182.56

名称と別名

4-Chloro-3-nitrobenzonitrile939-80-0BENZONITRILE, 4-CHLORO-3-NITRO-4-Chlor-3-nitrobenzonitrilBRN 16391114-Chlor-3-nitrobenzonitril [Czech]EINECS 213-364-2DTXSID50239868RefChem:566240DTXCID00162359213-364-23-Nitro-4-chlorobenzonitrile

名称をさらに表示

4-クロロ-3-ニトロベンゾニトリル3-ニトロ-4-クロロベンゾニトリル2-ニトロ-4-シアノフェニルクロリド４クロロ３ニトロベンゾニトリルLABOTEST-BB LT001601474-chloro-3-nitro-benzonitril2-Nitro-4-cyanophenyl chlorideBenzonitrile,4-chloro-3-nitro-4-Cyano-2-nitro-1-chlorobenzene4-Chloro-3-nitrobenzonitrile,97%

4-Chloro-3-nitro-benzonitrileMFCD00016987CHEMBL541624-chloro-3-nitrobenzenecarbonitrile2-Chloro-5-cyanonitrobenzeneLN9NCA5P2MSCHEMBL64634-chloro-3-nitrobenzonitril

データベース識別子

CAS: 939-80-0
PubChem CID: 13655
DTXSID: DTXSID50239868
ChEMBL: CHEMBL54162
UNII: LN9NCA5P2M
EC Number: 213-364-2
Nikkaji: J42.013A

物性

構造計算による物性

XLogP: 2
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: 3
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 229

物理化学的性質

融点: 98 · 98-100 °C (lit.)
沸点: 284.8 · 284.8±25.0 °C(Predicted)
比重(密度): 1.6133 · 1.6133 (rough estimate)
屈折率: 1.5557 · 1.5557 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
水溶解度: Slightly soluble in water
外見: powder to crystal
色: White to Light yellow to Green
BRN: 1639111 · 1639111
InChI: InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChIKey: XBLPHYSLHRGMNW-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(Cl)C([N+]([O-])=O)=C1
CAS データベース: 939 · 939-80-0(CAS DataBase Reference)

化学的性質

化学的特性light yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 12-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26415

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

法規制情報

Regulatory InformationStatus: Active Update: 12-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26415

安全データ

wgk: 2
rtecs: DI3050000
hs_code: 29269090
risk_code: 36/37/38-20/21/22
化審法: (3)-1781
hazard_code: Xi,Xn
safety_code: 26-36-36/37
毒劇物取締法: 劇物
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用4-Chloro-3-nitrobenzonitrile may be used in the synthesis of 3-nitro-4-thiocyanobenzonitryl.

一般的な説明FT-IR and μ-Raman spectra of 4-chloro-3-nitrobenzonitrile have been recorded in the range of 400-4000cm-1 and 100-4000cm-1, respectively. It has been prepred from the reaction of 4-chloro-3-nitrobenzamide and phosphorus oxychloride. Crystal structure of 4-chloro-3-nitrobenzonitrile has been reported. Molecules of 4-chloro-3-nitrobenzonitrile are linked by weak intermolecular C-H…O and C-H…N hydrogen bonds.