5-Nitrofurfural (HCID 12774)

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

XLogP: 1
極性表面積: 76 Å²
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
水溶解度: 難溶性
BRN: 120539 · 120539
InChI: 1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H
InChIKey: SXINBFXPADXIEY-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(o1)[N+]([O-])=O
CAS データベース: 698 · 698-63-5(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Furancarboxaldehyde, 5-nitro-(698-63-5)

化学的性質

化学的特性Yellow to brown crystalline low melting solid

安全と法規制

GHS分類

GHS Classification · 4 件

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 · 2 件

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 · 5 件

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: 3
rtecs: LT7200000
ridadr: UN 1325 4.1/PG 2
hs_code: 29321900
risk_code: 11-68-10
化審法: (9)-976
消防法: 危-4-2-III
hazard_code: F,Xi,Xn
hazard_note: Irritant
safety_code: 16-36/37
hazard_class: 3.2
packing_group: III
Hazard Classifications: Flam. Sol. 1
ストレージクラス: 4.1B - Flammable solid hazardous materials
有毒物質データの: 698-63-5(Hazardous Substances Data)

化学と産業

用途と製造

UsesCHEM INT FOR NITROFURAN ANTIBACTERIAL DRUG PRODUCTS

U.S. Exports · 2 件

(1977) No Data

(1979) No Data

U.S. Imports · 2 件

(1977) No Data

(1979) No Data

U.S. Production · 2 件

(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 · 2 件

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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5-ニトロ-2-フルアルデヒド

基本情報

概要