3-Nitrophthalic anhydride (HCID 21631)

概要

structure given in first source

名称と識別子

優先名称: 3-Nitrophthalic anhydride
IUPAC: 4-nitro-2-benzofuran-1,3-dione
現地名: 3-ニトロフタル酸無水物
英語名: 3-Nitrophthalic anhydride
分子式: C8H3NO5
分子量: 193.11

名称と別名

3-Nitrophthalic anhydride641-70-3Phthalic anhydride, 3-nitro-1,3-Isobenzofurandione, 4-nitro-X2BXS9KCY2NSC-4134NSC-27006DTXSID0060939RefChem:95047DTXCID7044213211-373-64-nitroisobenzofuran-1,3-dione

名称をさらに表示

3-ニトロフタル酸無水物4-ニトロイソベンゾフラン-1,3-ジオン4-ニトロ-1,3-イソベンゾフランジオン無水3-ニトロフタル酸無水3‐ニトロフタル酸3-Nitrophthalic Acid AnhydrideNSC 270063-NitrophthaLPomalidomide INTApremilast Impurity 90Pomadomide impurity 36.Pomalidomide Impurity 36

4-Nitro-2-benzofuran-1,3-dioneMFCD000059214-nitro-isobenzofuran-1,3-dione3-Nitrophthalicanhydride3-nitro phthalic anhydride1,3-Isobenzofurandione, nitro-NSC 4134EINECS 211-373-6

データベース識別子

CAS: 641-70-3
PubChem CID: 21631
DTXSID: DTXSID0060939
ChEMBL: CHEMBL2057876
UNII: X2BXS9KCY2
EC Number: 211-373-6
Nikkaji: J3.016C

物性

構造計算による物性

XLogP: 1.1
極性表面積: 89.2 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 307

実験および物理化学的性質

PolymersPlastics & Rubber -> Acid Anhydrides, Cyclic

SpringerMaterials PropertiesChemical shift

Physical DescriptionYellow hygroscopic powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 163 · 163-165 °C (lit.)
沸点: 329.3 °C · 329.3°C (rough estimate)
比重(密度): 1.6392 · 1.6392 (rough estimate)
屈折率: 1.47 · 1.4700 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
外見: 結晶性粉末
色: ベージュから黄色
水溶解度: 分解する可能性があります
BRN: 179963 · 179963
InChI: InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H
InChIKey: ROFZMKDROVBLNY-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C([N+]([O-])=O)=CC=C2)C(=O)O1
CAS データベース: 641 · 641-70-3(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Nitrophthalic anhydride(641-70-3)
EPAの化学物質情報: 1 · 1,3-Isobenzofurandione, 4-nitro- (641-70-3)

化学的性質

化学的特性Beige to yellow crystalline powder

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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 1,3-Isobenzofurandione, 4-nitro-

3-Nitrophthalic anhydride: 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 ACID ANHYDRIDES.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F: 10-21
wgk: 3
tsca: TSCA listed
hs_code: 29173980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
Hazard Classifications: Eye 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

General Manufacturing Information1,3-Isobenzofurandione, 4-nitro-: ACTIVE

応用分野

使用An intermediate for the synthesis of a benzimidazole PARP inhibitor I (succinate salt) (ABT-472). Reactions with aminoquinazolinones yield phthalimidoquinazolinones.

調製方法 · 2 件

製造方法3-Nitrophthalic anhydride can be prepared by heating 3-nitrophthalic acid under various conditions and by the action of acetic anhydride, essentially as in the procedure described. The direct nitration of phthalic anhydride yields 3-nitrophthalic anhydride together with the isomeric 4-nitro compound.

純化方法Crystallise it from *C6H6, *C6H6/pet ether, Me2CO, AcOH, or Ac2O (m 164-165o). Dry it at 100o. [Beilstein 17 III/IV 6149, 17/11 V 266.]