5-ニトロ-2-フルアルデヒド
5-Nitrofurfural
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基本情報
- CAS
698-63-5- 標準SMILES
O=Cc1ccc([N+](=O)[O-])o1- InChIKey
SXINBFXPADXIEY-UHFFFAOYSA-N- 分子式
- C5H3NO4
- 平均分子量
- 141.08 g/mol
- 単同位体質量
- 141.00620758
概要
5-Nitrofurfural is a member of furans and a C-nitro compound.
名称と識別子
- 優先名称
- 5-Nitrofurfural
- IUPAC
- 5-nitrofuran-2-carbaldehyde
- 現地名
- 5-ニトロ-2-フルアルデヒド
- 英語名
- 5-Nitrofurfural
- 分子式
- C5H3NO4
- 分子量
- 141.08
名称と別名
5-NITRO-2-FURALDEHYDE5-Nitrofurfural698-63-55-NitrofurfuraldehydeNitrofurfural5-Nitro-2-furfural2-Furancarboxaldehyde, 5-nitro-5-Nitro-2-furancarboxaldehyde2-Furaldehyde, 5-nitro-Furfural, 5-nitro-5-NitrofuraldehydeXXX18AU0Z3
名称をさらに表示
5-ニトロ-2-フルアルデヒド5-ニトロフルフラール5-ニトロフラン-2-カルボアルデヒド5-ニトロ-2-フランカルボアルデヒド5‐ニトロ‐2‐フルアルデヒド5-ニトロフラン-2-カルバルデヒドAKOS B0042445-Nitrofurural5-nitro-furfuraNiftyer Impurity 7Nitrofuraldehyde,97%
NSC-5574NSC-111144DTXSID30220097RefChem:103254DTXCID30142588211-816-35-nitrofuran-2-carbaldehydeC5H3NO4
データベース識別子
- CAS
698-63-5- PubChem CID
- 12774
- DTXSID
DTXSID30220097- ChEMBL
CHEMBL351937- ChEBI
CHEBI:34459- UNII
- XXX18AU0Z3
- EC Number
- 211-816-3
- Nikkaji
- J60.118G
物性
構造計算による物性補完中
- XLogP
- 1
- 極性表面積
- 76 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 152
実験および物理化学的性質
SpringerMaterials PropertiesBoiling point
LogP1.01
Color/FormPALE YELLOW IN PETROLEUM ETHER
SolubilitySLIGHTLY SOL IN WATER, SOL IN PETROLEUM ETHER
Boiling Point128-132 °C @ 10 MM HG
Melting Point35-36 °C
物理化学的性質
- 融点
- 37 · 37-39 °C(lit.)
- 沸点
- 121 °C10 · 121 °C10 mm Hg(lit.)
- 比重(密度)
- 1.349 g/mL · 1.349 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.59(lit.)
- 闪点
- 92 °F · 92 °F
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly)
- 外見
- 結晶性低融点固体
- 色
- 黄色から茶色
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H228 (90%): Flammable solid [Danger Flammable solids]
P203, P210, P240, P241, P280, P318, P370+P378, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Status: Active Update: 12-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24617
5-Nitrofurfural: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Sol. 2 (90%)
毒性情報
Non-Human Toxicity Excerpts
MUTAGENICITY: MUTATION RESEARCH 76: 169 (1980). ESCHERICHIA COLI WP2 - REVERSE MUTATION STUDIES: NEGATIVE.
A BREAKDOWN PRODUCT, 5-NITRO-2-FURALDEHYDE, LIBERATED FROM FURADANTIN & FUROXONE, INDUCED MASS MUTATIONS IN BOTH DIVIDING & NONDIVIDING CELLS OF EUGLENA GRACILIS.
5-NITRO-2-FURALDEHYDE WAS MUTAGENIC FOR MYCOBACTERIUM PHLEI, THE EFFECT BEING MEASURED BY INDUCTION OF REVERSIONS IN AUXOTROPHIC STRAINS, OF MUTANTS RESISTANT TO ISONIAZID, & OF PHENOTYPIC CHANGES.
5 -NITRO-2-FURALDEHYDE SELECTIVELY INFLUENCED THE MITOTIC ACTIVITY OF ONION & BROAD BEAN CELLS. IT WAS ALSO MUTAGENIC IN PLANT CELLS, RESULTING IN MITOTIC & CHROMOSOMAL ABERRATIONS.
A BREAKDOWN PRODUCT, 5-NITRO-2-FURALDEHYDE, LIBERATED FROM FURADANTIN & FUROXONE, INDUCED REVERSE MUTATIONS IN AUXOTROPHIC MYCOBACTERIUM PHLEI.
安全データ
- wgk
化学と産業
用途と製造
UsesCHEM INT FOR NITROFURAN ANTIBACTERIAL DRUG PRODUCTS
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
Methods of ManufacturingNITRATION OF FURFURAL FOLLOWED BY CONVERSION OF THE INTERMEDIATE 2-ACETOXY-2,5-DIHYDROFURAN WITH PYRIDINE
応用分野
説明Nitrofuran carboxaldehyde (NFC) is used to synthesize many drugs and chemicals such as nifuraldezone, puraguanidine, nifuratrone, furmethoxadone, etc. Furfural the main structure of NFC was determined many years ago to be a byproduct of formic acid synthesis. Furfural is produced from agricultural byproducts such as sugarcane bagasse and corncobs.
使用5-Nitro-2-furaldehyde was used in the synthesis of a series of 4-(5-nitrofuran-2-yl)prop-2-en-1-one derivatives. . It was also used in the synthesis of modified mesoporous silica (MCM-41). 5-Nitrofurfural can be commonly used as pharmaceutical intermediates.
調製方法
Furfural is nitrated in acetic anhydride solution at 25 – 40 ℃ to give the diacetate [92-55-7], which is purified by recrystallization from isopropanol and then used directly for the production of derived drugs.
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上流原料
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