3,5-Dinitrobenzoic acid (HCID 7433)

概要

3,5-dinitrobenzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is a member of benzoic acids and a C-nitro compound.

名称と識別子

優先名称: 3,5-Dinitrobenzoic acid
IUPAC: 3,5-dinitrobenzoic acid
現地名: 3,5-ジニトロ安息香酸
英語名: 3,5-Dinitrobenzoic acid
分子式: C7H4N2O6
分子量: 212.12

名称と別名

3,5-DINITROBENZOIC ACID99-34-3Benzoic acid, 3,5-dinitro-DNBADinitrobenzoic acid3-Carboxy-1,5-dinitrobenzene4V3F9Q018PNSC-8732DTXSID7059195CHEBI:73914RefChem:916264-carboxy-2,6-dinitrophenyl

名称をさらに表示

3,5-ジニトロ安息香酸3,5-ジニトロ安息香酸溶液3,5-ジニトロベンゾアート3,5-ジニトロ安息香酸アニオン3,5‐ジニトロ安息香酸ジニトロ安息香酸,3,5-3,5-DINITROBENZOATEDNBA)3,5-Dinitrobenz3,5-Dinitrobenzoic acid Solution, 100ppm3.5-Dinitr3,5-dinitrobenzoicRARECHEM AL BO 0231TIMTEC-BB SBB0078403,5-DNBAfreeofsulfur

DTXCID5049104202-751-1695-040-4MFCD000072533,5-Dinitro-benzoic acid3,5-DNBA3,5-dinitrobenzenecarboxylic acid3,5-Dinitrobenzoic acid, 99%

データベース識別子

CAS: 99-34-3
PubChem CID: 7433
DTXSID: DTXSID7059195
ChEMBL: CHEMBL118713
ChEBI: CHEBI:73914
UNII: 4V3F9Q018P
EC Number: 202-751-1、695-040-4
Nikkaji: J401.383B、J62.022J

物性

構造計算による物性

XLogP: 1.5
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: 15
形式電荷: 0
複雑度: 271

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids

SpringerMaterials PropertiesCrystal structure

LogP1.75

Vapor Pressure0.00000141 [mmHg]

Physical DescriptionSolid; [Merck Index] Light yellow crystalline solid; [Sigma-Aldrich MSDS]

Ionization Efficiency · 6 件

Negative

0.79

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

物理化学的性質

融点: 204 · 204-206 °C (lit.)
沸点: 351.93 °C · 351.93°C (rough estimate)
比重(密度): 1.683 · 1.683
屈折率: 1.53 · 1.5300 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 0.5 g/10 · エタノール: 可溶0.5g/10 mL、透明、黄色から非常に濃い緑がかった黄色
外見: 個体
酸解離定数(Pka): 1 · pK1:2.85 (25°C)
色: 黄色の結晶
水溶解度: 1350 mg/L · 1350mg/L（25℃）
Merck: 14 · 14,3276
BRN: 1914286 · 1914286
Henry's Law Constant: 8 · 8.0×104 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
安定性: 安定。強塩基と接触すると、火災の原因となることがあります。強塩基および強酸化剤とは相容れない。
InChI: 1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChIKey: VYWYYJYRVSBHJQ-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
LogP: 1.51 at · 1.51 at 20℃
CAS データベース: 99 · 99-34-3(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzoic acid, 3,5-dinitro-(99-34-3)
EPAの化学物質情報: 3 · 3,5-Dinitrobenzoic acid (99-34-3)

化学的性質

化学的特性White to pale yellow monoclinic prismatic crystal. Soluble in alcohol and glacial acetic acid, slightly soluble in water, ether and carbon disulfide. Can be volatile with water vapor.

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 111 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 3,5-dinitro-

Status: Active Update: 09-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5821

3,5-Dinitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See 3-Nitrobenzoic acid.

Hazard Classes and CategoriesAcute Tox. 4 (99.1%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DG9140700
ridadr: UN1325
hs_code: 29163900
risk_code: 22-36/37/38-68-11
化審法: (3)-1505, (3)-1511
安衛法: 変異原性物質
消防法: 危-5-II
hazard_code: Xn,F
safety_code: 26-36/37/39-16
hazard_class: 4.1
packing_group: III
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 4Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesUsed to identify alcohols and alkyl halides and in chromatographic determination of essential oil constituents; [Merck Index] Used as an intermediate; [ExPub: ECHA REACH Registrations]

General Manufacturing InformationBenzoic acid, 3,5-dinitro-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用3,5-Dinitrobenzoic acid, is used as a reagent used in the derivatization of resins and the determination of ampicillin.

一般的な説明3,5-Dinitrobenzoic acid forms an adduct with 3,5-dimethylpyridine and the crystal structure of adduct has been studied at room temperature and 80K for both undeuterated and deuterated compounds. It forms 1:1 cocrystal with analgesic drug, ethenzamide and exists in two polymorphic forms.

調製方法 · 2 件

製造方法3,5-Dinitrobenzoic acid is synthesized by nitration of benzoic acid. Sulfuric acid was added to the dry reaction pot, and benzoic acid was added under stirring. Heat to 60°C, add fuming nitric acid dropwise, and complete the dropwise addition below 85°C. React at 80-85°C for 1 h, 100°C for 0.5-1h, and then heat up to 135°C for 2h. Leave overnight. The reaction solution was put into ice water to separate out crystals, filtered, washed with water and then washed with 50% ethanol to obtain 3,5-dinitrobenzoic acid. Yield 70%.

純化方法Crystallise the acid from distilled H2O or 50% EtOH (4mL/g). Dry it in a vacuum desiccator or at 70o over BaO under a vacuum for 6hours. [Beilstein 9 II 279, 9 III 1779, 9 IV 1242.]

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補足説明

定義ChEBI: 3,5-dinitrobenzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is a C-nitro compound and a member of benzoic acids.

3,5-ジニトロ安息香酸

基本情報

概要