4-クロロ-3,5-ジニトロ安息香酸

4-Chloro-3,5-dinitrobenzoic acid

HCID 8377CAS 118-97-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIKey: PCTFIHOVQYYAMH-UHFFFAOYSA-N
分子式: C7H3ClN2O6
平均分子量: 246.56 g/mol
単同位体質量: 245.9679635

概要

binds to cytochrome c; used chlorobenzoates because the chlorine is the reactive group; structure

名称と識別子

優先名称: 4-Chloro-3,5-dinitrobenzoic acid
IUPAC: 4-chloro-3,5-dinitrobenzoic acid
現地名: 4-クロロ-3,5-ジニトロ安息香酸
英語名: 4-Chloro-3,5-dinitrobenzoic acid
分子式: C7H3ClN2O6
分子量: 246.56

名称と別名

4-CHLORO-3,5-DINITROBENZOIC ACID118-97-8Benzoic acid, 4-chloro-3,5-dinitro-4-Chloro-3,5-dinitrobenzoateNSC-76583DTXSID2059481469845UZF8RefChem:521184DTXCID7033442204-290-13,5-Dinitro-4-chlorobenzoic acidBenzoicacid, 4-chloro-3,5-dinitro-

名称をさらに表示

4-クロロ-3,5-ジニトロ安息香酸3,5-ジニトロ-4-クロロ安息香酸4クロロ3，5ジニトロ安息香酸4-Chloro-3AKOS 212-814-C-3,5-DNBACBI-BB ZERO/005300TIMTEC-BB SBB003176RARECHEM AL BO 0221LABOTEST-BB LT001179484-chloro-3,5-dinitro-benzoicaci

MFCD000070804-chloro-3,5-dinitro-benzoic acidEINECS 204-290-1NSC 765833,5-Dinitro-4-chlorobenzoicacidNSC76583Bumetanide Impurity 17SCHEMBL3146159

データベース識別子

CAS: 118-97-8
PubChem CID: 8377
DTXSID: DTXSID2059481
UNII: 469845UZF8
EC Number: 204-290-1
Nikkaji: J26.925E、J374.727A

物性

構造計算による物性

XLogP: 2.5
極性表面積: 129 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 16
形式電荷: 0
複雑度: 300

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids

LogP2.5

Vapor Pressure0.00000032 [mmHg]

Physical DescriptionYellow crystalline powder; [Acros Organics MSDS]

物理化学的性質

融点: 159 · 159-162 °C (lit.)
沸点: 315 °C · 315°C
比重(密度): 1.9543 · 1.9543 (rough estimate)
屈折率: 1.65 · 1.6500 (estimate)
闪点: 186 °C · 186°C
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 2 · 2+-.0.10(Predicted)
色: Light orange to Yellow to Green
BRN: 668253 · 668253
InChI: InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)
InChIKey: PCTFIHOVQYYAMH-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=C(Cl)C([N+]([O-])=O)=C1
CAS データベース: 118 · 118-97-8(CAS DataBase Reference)
EPAの化学物質情報: 4 · Benzoic acid, 4-chloro-3,5-dinitro- (118-97-8)

化学的性質

化学的特性yellow crystals

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 48 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

Hazards SummaryAn irritant; [Acros Organics MSDS] See 3,5-Dinitrobenzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 38-36/37/38-36/38-2
消防法: 危-5-II
hazard_code: Xi,E
hazard_note: Irritant
safety_code: 28-24/25-22-35-26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 4.1A - Other explosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 4-chloro-3,5-dinitro-: INACTIVE

応用分野

用途有機合成原料。

調製方法

純化方法Crystallise the acid from EtOH/ H2O, EtOH or *C6H6. The 1:1 naphthalene complex (by fusing various ratios of ingredients and recrystallising from EtOH) has m 122o. [Beilstein 9 H 416, 9 III 1953, 9 IV 1360.]