2-クロロ-5-ニトロベンゾニトリル

2-Chloro-5-nitrobenzonitrile

HCID 85504CAS 16588-02-6

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1cc([N+](=O)[O-])ccc1Cl
InChIKey: ZGILLTVEEBNDOB-UHFFFAOYSA-N
分子式: C7H3ClN2O2
平均分子量: 182.56 g/mol
単同位体質量: 181.98830502

名称と識別子

優先名称: 2-Chloro-5-nitrobenzonitrile
IUPAC: 2-chloro-5-nitrobenzonitrile
現地名: 2-クロロ-5-ニトロベンゾニトリル
英語名: 2-Chloro-5-nitrobenzonitrile
分子式: C7H3ClN2O2
分子量: 182.56

名称と別名

2-Chloro-5-nitrobenzonitrileBenzonitrile, 2-chloro-5-nitro-5-Nitro-2-chlorobenzonitrile2-Chlor-5-nitrobenzonitril [German]2-Chlor-5-nitrobenzonitrilEINECS 240-643-66-Chloro-3-nitrobenzonitrileNSC 289732-Chloro-5-nitrobenzenenitrileDTXSID70937137RefChem:86309DTXCID101365715

名称をさらに表示

2-クロロ-5-ニトロベンゾニトリル5-ニトロ-2-クロロベンゾニトリル２クロロ５ニトロベンゾニトリル2-chlor-5-nitrobenzonitrile4-Chloro-3-cyanonitrobenzene2-chloro-5-nitro-benzonitril4-Chloro-3-cyano-1-nitrobenzene1-CHLORO-2-CYANO-4-NITROBENZENE

240-643-6ZGILLTVEEBNDOB-UHFFFAOYSA-N16588-02-611588-02-6MFCD000072922-Chloro-5-nitro-benzonitrile2-chloro-5-nitrobenzonitrilCHEMBL52706

データベース識別子

CAS: 16588-02-6
PubChem CID: 85504
DTXSID: DTXSID70937137
ChEMBL: CHEMBL52706
EC Number: 240-643-6
Nikkaji: J30.861G

物性

構造計算による物性

XLogP: 2.2
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: 105 · 105-107 °C (lit.)
沸点: 122 °C · 122 °C / 0.6mmHg
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
外見: powder to crystal
色: White to Orange to Green
BRN: 1818642 · 1818642
InChI: InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
InChIKey: ZGILLTVEEBNDOB-UHFFFAOYSA-N
SMILES: C(#N)C1=CC([N+]([O-])=O)=CC=C1Cl
CAS データベース: 16588 · 16588-02-6(CAS DataBase Reference)

化学的性質 · 1 件

化学的特性LIGHT YELLOW CRYSTALLINE POWDER. 2-Chloro-5-nitrobenzonitrile [16588-02-6], 1-chloro-2-cyano-4-nitrobenzene, Mr 182.57, mp 108 – 109℃, forms yellow needle-shaped crystals. The chlorine atom ortho to the nitrile group is prone to a range of nucleophilic substitution reactions, of which that with ammonia has achieved industrial importance. The nitrile is produced by nitration of 2-chlorobenzonitrile (see above) at 0 ℃.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H312 (87%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 reports by companies from 6 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 CategoriesAcute Tox. 4 (87%)

安全データ

wgk: 3
rtecs: DI3040000
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
化審法: (3)-1781
hazard_code: Xn,Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalEye 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

使用2-Chloro-5-nitrobenzonitrile was used in online detection of rat glutathione S-transferase P1-specific inhibitors by high-resolution screening technology.

一般的な説明2-Chloro-5-nitrobenzonitrile effectively conjugates with rat glutathione S-transferase (GST) isoenzymes and is an alternative model substrate in GST-research.