4-メチル-3-ニトロベンゾイルクロリド

4-Methyl-3-nitrobenzoyl chloride

HCID 66323

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 10397-30-5
標準SMILES: Cc1ccc(C(=O)Cl)cc1[N+](=O)[O-]
InChIKey: DXMHBBURYDVYAI-UHFFFAOYSA-N
分子式: C8H6ClNO3
平均分子量: 199.59 g/mol
単同位体質量: 199.00362073

名称と識別子

優先名称: 4-Methyl-3-nitrobenzoyl chloride
IUPAC: 4-methyl-3-nitrobenzoyl chloride
現地名: 4-メチル-3-ニトロベンゾイルクロリド
英語名: 4-Methyl-3-nitrobenzoyl chloride
分子式: C8H6ClNO3
分子量: 199.59

名称と別名

4-Methyl-3-nitrobenzoyl chloride10397-30-53-Nitro-p-toluyl chlorideEINECS 233-858-1Benzoyl chloride, 4-methyl-3-nitro-DTXSID20146171RefChem:99777DTXCID4068662233-858-1DXMHBBURYDVYAI-UHFFFAOYSA-N4-Methyl-3-nitrobenzoylchloride3-Nitro-p-toluoyl chloride

名称をさらに表示

4-メチル-3-ニトロベンゾイルクロリド4-メチル-3-ニトロ安息香酸クロリド4-メチル-3-ニトロベンゾイルクロリド3-ニトロ-4-メチル安息香酸クロリドSKL1285TIMTEC-BB SBB0079674-Methyl-3-nitrobenz3-NITRO-4-METHYLBENZOYLCHLORIDE4-METHYL-3-NITROBENZOYL CHLORIDE 99%4-METHYL-3-NITROBENZOYL CHLORIDE / 3-NITRO-P-TOLUYL CHLORIDE

MFCD000357474-methyl-3-nitro-benzoyl chloridep-Methyl-m-nitrobenzoylchloridSCHEMBL242546YRS5H97K47SCHEMBL302705764-methyl-3 nitrobenzoyl chlorideSBB007967

データベース識別子

CAS: 10397-30-5
PubChem CID: 66323
DTXSID: DTXSID20146171
UNII: YRS5H97K47
EC Number: 233-858-1
Nikkaji: J32.746H

物性

構造計算による物性

XLogP: 2.9
極性表面積: 62.9 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: 1
重原子数: 13
形式電荷: 0
複雑度: 226

物理化学的性質

融点: 20 · 20-21 °C(lit.)
沸点: 185 °C36 · 185 °C36 mm Hg(lit.)
比重(密度): 1.37 g/mL · 1.37 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.581(lit.)
闪点: 230 °F · >230 °F
外見: liquid
InChI: 1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3
InChIKey: DXMHBBURYDVYAI-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1[N+]([O-])=O)C(Cl)=O
CAS データベース: 10397 · 10397-30-5(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Methyl-3-nitrobenzoyl chloride(10397-30-5)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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 CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 2916399090
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用4-Methyl-3-nitrobenzoyl chloride was used in the synthesis of 4-amino-1,5-naphthalenedisulphonate acid monosodium salt, an intermediate employed in the synthesis of modified suramin molecule.It may be used in the synthesis of the following:benzophenone derivativesubstituted 3-amino-4-methyl-N-phenylbenzamideretroamide4-methyl-3-nitro-N-phenylbenzamide

一般的な説明4-Methyl-3-nitrobenzoyl chloride is a benzoyl chloride derivative. It has been reported to be synthesized from 4-methyl-3-nitrobenzoic acid.

調製方法 · 1 件

純化方法Recrystallise the acid from EtOH. The S-benzylisothiuronium salt has m 167-168o (EtOH). The acid chloride [10397-30-5] has m 20-21o, b 185o/36mm, and the methyl ester [7356-11-8] crystallises as pale yellow needles from MeOH with m 51o. [Beilstein 9 H 502, 9 II 334, 9 III 2359.]