3-ニトロフタル酸

3-Nitrophthalic acid

HCID 69043CAS 603-11-2

基本情報

標準SMILES
O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIKey
KFIRODWJCYBBHY-UHFFFAOYSA-N
分子式
C8H5NO6
平均分子量
211.13 g/mol
単同位体質量
211.01168688

概要

structure in first source

名称と識別子

優先名称
3-Nitrophthalic acid
IUPAC
3-nitrophthalic acid
現地名
3-ニトロフタル酸
英語名
3-Nitrophthalic acid
分子式
C8H5NO6
分子量
211.13

名称と別名

3-Nitrophthalic acid603-11-2Phthalic acid, 3-nitro-1,2-Benzenedicarboxylic acid, 3-nitro-MC7W4GB97CNSC-3120DTXSID9060528RefChem:95046DTXCID1042786210-030-83-nitrobenzene-1,2-dicarboxylic acid3-Nitrophthalicacid
名称をさらに表示
3-ニトロフタル酸3-ニトロ-1,2-ベンゼンジカルボン酸3ニトロフタル酸3‐ニトロフタル酸3-NPAo-Nitrophthalic acidPomalidomide Impurity 8NSC 3120AKOS B0287343-nitrophthalic3-nitro-phthalateRARECHEM AL BO 0803
3-nitro-phthalic acidMFCD00007138Pomalidomide Impurity 5m-Nitrophthalic acid3-Nitro-1,2-benzenedicarboxylic acidUNII-MC7W4GB97CSCHEMBL304456STR03241

データベース識別子

CAS
603-11-2
PubChem CID
69043
DTXSID
DTXSID9060528
UNII
MC7W4GB97C
EC Number
210-030-8
Nikkaji
J3.288.228E、J62.025D

物性

構造計算による物性

XLogP
0.7
極性表面積
120 Ų
水素結合供与体数
2
水素結合受容体数
6
回転可能結合数
2
重原子数
15

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids
Vapor Pressure0.00000018 [mmHg]
Physical DescriptionOff-white powder; [Alfa Aesar MSDS]

物理化学的性質

融点
210 °C · 210 °C (dec.) (lit.)
沸点
350.79 °C · 350.79°C (rough estimate)
比重(密度)
1.6342 · 1.6342 (rough estimate)
蒸気密度
7.3 · 7.3 (vs air)
屈折率
1.5282 · 1.5282 (estimate)
貯蔵温度
30 °C · Store below +30°C.

化学的性質

化学的特性Pale yellow crystals. soluble in hot water, methanol, ethanol, slightly soluble in ether, insoluble in chloroform, carbon tetrachloride, carbon disulfide, benzene.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 87 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1,2-Benzenedicarboxylic acid, 3-nitro-

Status: Active Update: 06-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21660

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

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 3-Nitrobenzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29173980
risk_code
36/37/38-41
化審法
(3)-1515
hazard_code
Xi

化学と産業

用途と製造

General Manufacturing Information1,2-Benzenedicarboxylic acid, 3-nitro-: ACTIVE
応用分野 · 3 件

用途有機光学材料の合成原料

使用3-Nitrophthalic Acid is a useful chemical in organic synthesis. It is also an impurity of Apremilast.

一般的な説明3-Nitrophthalic acid is a degradation product of isoxaben herbicide. It acts as ligand and forms rare-earth complexes.

調製方法 · 2 件

製造方法Phthalic anhydride was added to concentrated sulfuric acid, stirring under the passage of water vapor heating to 80 °C, fuming nitric acid was added dropwise, the reaction temperature to maintain 100-110°C, add the end of the heat above 110°C for 2h, placed in the overnight pour into the water, and filtered. The filter cake was recrystallized with water to obtain 3-Nitrophthalic acid. Yield of about 30%.

純化方法Crystallise 3-nitrophthalic acid from hot water (1.5mL/g). Dry it in air. The amide has m 201o (from EtOH). [Beilstein 9 H 823, 9 IV 3275.]

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関連反応

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