CAS 1874-23-3 Methyl 5-nitro-2-furoate (HCID 94882)

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기본 정보

CAS: 1874-23-3
표준 SMILES: COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: UTLKCGPAJUYGOM-UHFFFAOYSA-N
분자식: C6H5NO5
평균 분자량: 171.11 g/mol
단동위원소 질량: 171.01677226

개요

Methyl 5-nitro-2-furoate is a carboxylic ester. It is functionally related to a 2-furoic acid.

이름 및 식별자

우선 이름: Methyl 5-nitro-2-furoate
IUPAC: methyl 5-nitrofuran-2-carboxylate
현지명: 메틸5-니트로-2-푸로에이트
영어명: Methyl 5-nitro-2-furoate
분자식: C6H5NO5
분자량: 171.11

이름 및 동의어

Methyl 5-nitro-2-furoate1874-23-3methyl 5-nitrofuran-2-carboxylate5-Nitro-2-furoic acid methyl esterMethyl 5-nitropyromucate2-Furancarboxylic acid, 5-nitro-, methyl ester2-Furoic acid, 5-nitro-, methyl ester71QM4E6J90NSC-6457DTXSID50172049RefChem:157698DTXCID8094540

이름 더 보기

메틸5-니트로-2-푸로에이트methylnitrofuroateRARECHEM AL BF 0008methyl5-nitrofuroatemethyl5-nitropyromucatemethyl5’-nitropyromucate

Methyl nitrofuroateMFCD00051956Methyl 5-nitrofuroateMethyl 5'-nitropyromucateMethyl 5-nitro-2-furancarboxylateNSC 64575-Nitro-2-furancarboxylic acid methyl estermethyl-5-NITRO-2-FUROATE

데이터베이스 식별자

CAS: 1874-23-3
PubChem CID: 94882
DTXSID: DTXSID50172049
ChEMBL: CHEMBL120921

물성

구조 계산 물성

XLogP: 1
극성 표면적: 85.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 199

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

물리화학적 성질

녹는점: 78 · 78-82 °C (lit.)
끓는 점: 301.06 °C · 301.06°C (rough estimate)
밀도: 1.6529 · 1.6529 (rough estimate)
굴절률: 1.5423 · 1.5423 (estimate)
저장 조건: 2 · 2-8°C
BRN: 165132 · 165132
InChI: 1S/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
InChIKey: UTLKCGPAJUYGOM-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(o1)[N+]([O-])=O

화학적 성질

yellowish crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (20%)

안전 데이터

wgk: 3
rtecs: LV2013000
HS 번호: 29321900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Methyl 5-nitro-2-furoate may be used in the synthesis of 5-nitro-2-furoylhydrazine and 5-nitro-2-furamide.

일반 설명Methyl 5-nitro-2-furoate is a nitrofuran derivative. Its density, freezing point and refractive index have been evaluated. The reduction of methyl 5-nitro-2-furoate using milk xanthine oxidase has been reported to form methyl 5-hydroxylamino-2-furoate and methyl 5-amino-2-furoate. The utility of methyl 5-nitro-2-furoate as a matrix compound for matrix assisted ionization vacuum (MAIV) has been assessed using bovine insulin as an analyte.