5-Nitrofurfural
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기본 정보
- CAS
698-63-5- 표준 SMILES
O=Cc1ccc([N+](=O)[O-])o1- InChIKey
SXINBFXPADXIEY-UHFFFAOYSA-N- 분자식
- C5H3NO4
- 평균 분자량
- 141.08 g/mol
- 단동위원소 질량
- 141.00620758
개요
5-Nitrofurfural is a member of furans and a C-nitro compound.
이름 및 식별자
- 우선 이름
- 5-Nitrofurfural
- IUPAC
- 5-nitrofuran-2-carbaldehyde
- 영어명
- 5-Nitrofurfural
- 분자식
- C5H3NO4
- 분자량
- 141.08
이름 및 동의어
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
이름 더 보기
AKOS B0042445-Nitrofurural5-nitro-furfuraNiftyer Impurity 7Nitrofuraldehyde,97%
NSC-5574NSC-111144DTXSID30220097RefChem:103254DTXCID30142588211-816-35-nitrofuran-2-carbaldehydeC5H3NO4
데이터베이스 식별자
- CAS
698-63-5- PubChem CID
- 12774
- DTXSID
DTXSID30220097- ChEMBL
CHEMBL351937- ChEBI
CHEBI:34459- UNII
- XXX18AU0Z3
- EC Number
- 211-816-3
- Nikkaji
- J60.118G
물성
구조 계산 물성보충 중
- XLogP
- 1
- 극성 표면적
- 76 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 152
실험 및 물리화학적 성질
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
물리화학적 성질
- 녹는점
- 37 · 37-39 °C(lit.)
- 끓는 점
- 121 °C10 · 121 °C10 mm Hg(lit.)
- 밀도
- 1.349 g/mL · 1.349 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.59(lit.)
- 인화점
- 92 °F · 92 °F
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 결정질 저융점 고체
- 색상
- 노란색에서 갈색으로
- 수용성
- 난용성
- 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
- NIST
- 2 · 2-Furancarboxaldehyde, 5-nitro-(698-63-5)
화학적 성질
Yellow to brown crystalline low melting solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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%)
독성 정보
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.
안전 데이터
- wgk
- 3
- rtecs
- LT7200000
- ridadr
- UN 1325 4.1/PG 2
- HS 번호
- 29321900
- risk_code
- 11-68-10
- hazard_code
- F,Xi,Xn
- safety_code
- 16-36/37
- 포장분류
- III
- 위험 등급
- 3.2
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Flam. Sol. 1
- 스토리지 클래스
- 4.1B - Flammable solid hazardous materials
- 유해 물질 데이터
- 698-63-5(Hazardous Substances Data)
화학 및 산업
용도 및 제조
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
응용 분야
개요Nitrofuran 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.
용도5-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.
제조 방법
생산 방법Furfural 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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