基本情報
- 標準SMILES
O=C1OC(=O)c2cc([N+](=O)[O-])ccc21- InChIKey
MMVIDXVHQANYAE-UHFFFAOYSA-N- 分子式
- C8H3NO5
- 平均分子量
- 193.11 g/mol
- 単同位体質量
- 193.0011222
概要
4-nitrophthalic anhydride is a yellow powder. (NTP, 1992)
名称と識別子
- 優先名称
- 4-Nitrophthalic acid anhydride
- IUPAC
- 5-nitro-2-benzofuran-1,3-dione
- 現地名
- 4-ニトロフタル酸無水物
- 英語名
- 4-Nitrophthalic anhydride
- 分子式
- C8H3NO5
- 分子量
- 193.11
名称と別名
名称をさらに表示
データベース識別子
- CAS
5466-84-2- PubChem CID
- 230976
- DTXSID
DTXSID6025775- ChEMBL
CHEMBL1373184- UNII
- SQN32UA63N
- EC Number
- 226-776-2
- Nikkaji
- J104.459A
物性
構造計算による物性
- XLogP
- 1.1
- 極性表面積
- 89.2 Ų
- 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
物理化学的性質
- 融点
- 116 · 116-120 °C(lit.)
- 沸点
- 197 °C · 197 °C / 8mmHg
- 比重(密度)
- 1.6392 · 1.6392 (rough estimate)
- 屈折率
- 1.47 · 1.4700 (estimate)
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- アセトン(微量)、クロロホルム(微量)、メタノール(微量)
- 外見
- 個体
- 色
- ペールベージュ
- 水溶解度
- 加水分解
- BRN
- 179682 · 179682
- InChI
- InChI=1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H
- InChIKey
- MMVIDXVHQANYAE-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=C([N+]([O-])=O)C=C2)C(=O)O1
- CAS データベース
- 5466 · 5466-84-2(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4-Nitrophthalic anhydride(5466-84-2)
- EPAの化学物質情報
- 5 · 5-Nitrophthalic anhydride (5466-84-2)
化学的性質
化学的特性off-white to light yellow-brown powder. Soluble in hot alcohol, hot acetic acid and acetone, insoluble in water.
安全と法規制
GHS分類
GHS Classification
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 46 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
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound include coughing, sneezing, burning in respiratory system, dermatitis, and skin irritation. Symptoms of chronic exposure include bronchitis, eye irritation, inflammation of respiratory tract and bloody nasal discharge.
Reactivity Profile
4-NITROPHTHALIC ANHYDRIDE reacts exothermically with water. The reactions are usually slow, but might become violent if local heating accelerates their rate. Acids accelerate the reaction with water. Incompatible with acids, strong oxidizing agents, alcohols, amines, and bases.
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
安全データ
- F
- 10-21
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TI3328000
- hs_code
- 29173990
- risk_code
- 36/37/38-20/22
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37/39-22
- 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
応用分野
使用4-Nitrophthalic anhydride is used an an intermediate for the synthesis of a benzimidazole PARP inhibitor I (succinate salt) (ABT-472).
一般的な説明Yellow powder.
調製方法
製造方法4-Nitrophthalic anhydride is synthesized by hydrolysis of 4-nitrophthalimide and then dehydration. The 4-nitrophthalimide was added to the sodium hydroxide solution, heated and boiled for 15min. Adjust pH to 6-8 with nitric acid, and add nitric acid to boil for 5 min. Cooling, filtering, the filtrate was extracted with ether, the extract was dried and then the ether was evaporated, that is, 4-Nitrophthalic anhydride crystals were precipitated. Yield 95%.
純化方法Distil the anhydride in a vacuum and/or recrystallise it from *C6H6 or Et2O/pet ether. Dry it in vacuo. It forms addition compounds with anthracene (m 118o), and phenanthrene (m 96o). [Beilstein 17 III/IV 6150, 17/11 V 267.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
関連反応
関連ノート
読み込み中…