5-니트로벤조푸란-2-카복실산

5-Nitrobenzofuran-2-carboxylic acid

HCID 1477128CAS 10242-12-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIKey: LZKWLHXJPIKJSJ-UHFFFAOYSA-N
분자식: C9H5NO5
평균 분자량: 207.14 g/mol
단동위원소 질량: 207.01677226

이름 및 식별자

우선 이름: 5-Nitrobenzofuran-2-carboxylic acid
IUPAC: 5-nitro-1-benzofuran-2-carboxylic acid
현지명: 5-니트로벤조푸란-2-카복실산
영어명: 5-NITROBENZOFURAN-2-CARBOXYLIC ACID
분자식: C9H5NO5
분자량: 207.14

이름 및 동의어

5-Nitrobenzofuran-2-carboxylic acid10242-12-3DTXSID90363111RefChem:304443DTXCID403141585-nitro-1-benzofuran-2-carboxylic acid2-Benzofurancarboxylic acid, 5-nitro-MFCD000605135-Nitro-benzofuran-2-carboxylic acid5-nitrobenzo[b]furan-2-carboxylic acidSCHEMBL654558SCHEMBL14036477

이름 더 보기

5-니트로벤조푸란-2-카복실산BUTTPARK 40\07-635-Nitrocoumarilic Acid5-NITRO-1-BENZOFURAN-2-CARBOXYLATE5-Nitrobenzofuran-2-carboxylic acid 97%

5-nitrocoumarone-2-carboxylic acidSTK195946CS-0016880N10354N-0342-carboxy-5-nitrobenzofuran5-nitro-2-benzofurancarboxylic acidorb3181427

데이터베이스 식별자

CAS: 10242-12-3
PubChem CID: 1477128
DTXSID: DTXSID90363111
EC Number: 671-527-7

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 96.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 287

물리화학적 성질

녹는점: 279 · 279-284 °C
끓는 점: 414 · 414.0±25.0 °C(Predicted)
밀도: 1.584 · 1.584±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 2.77 · 2.77±0.30(Predicted)
색상: White to Orange to Green
InChI: 1S/C9H5NO5/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
InChIKey: LZKWLHXJPIKJSJ-UHFFFAOYSA-N
SMILES: OC(=O)c1cc2cc(ccc2o1)[N+]([O-])=O

화학적 성질

Light yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

안전 데이터

wgk: 3
HS 번호: 29329990
risk_code: 36/37/38-36-22
hazard_code: Xi
safety_code: 26-36/37/39
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant for:• ;Preparation of arylarylamidobenzofurans via Curtius rearrangement followed by bromination and Suzuki reaction1• ;Synthesis and antibacterial evaluation of nitazoxanide-based analogs2• ;Preparation of Melanin-Concentrating Hormone Receptor 1 antagonist3• ;Synthesis of benzoyl and cinnamoyl nitrogen mustard derivatives of benzoheterocyclic analogs of tallimustine as antitumor agents4