1,3-Benzodioxole, 5-nitro-

HCID 75798CAS 2620-44-2

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc2c(c1)OCO2
InChIKey: SNWQAKNKGGOVMO-UHFFFAOYSA-N
분자식: C7H5NO4
평균 분자량: 167.12 g/mol
단동위원소 질량: 167.02185764

이름 및 식별자

우선 이름: 1,3-Benzodioxole, 5-nitro-
IUPAC: 5-nitro-1,3-benzodioxole
영어명: 1,2-(Methylenedioxy)-4-nitrobenzene
분자식: C7H5NO4
분자량: 167.12

이름 및 동의어

2620-44-25-Nitro-1,3-benzodioxole1,2-(Methylenedioxy)-4-nitrobenzene1,3-Benzodioxole, 5-nitro-5-Nitrobenzodioxole3,4-(Methylenedioxy)-1-nitrobenzeneBenzene, 1,2-(methylenedioxy)-4-nitro-NSC 5562EINECS 220-055-6DTXSID50625585Nitrobenzodioxole5Nitro1,3benzodioxole

이름 더 보기

SKL012forOxolinicacidNITROBENZODIOXOLE4-Nitrobenzodioxole5-Nitro Pepper Ring5-nitro-3-benzodioxole6-Nitro-1,3-benzodioxole

RefChem:4138371,3Benzodioxole, 5nitroDTXCID30374623,4(Methylenedioxy)1nitrobenzeneBenzene, 1,2(methylenedioxy)4nitro220-055-6InChI=1/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H5-nitrobenzo[d][1,3]dioxole

데이터베이스 식별자

CAS: 2620-44-2
PubChem CID: 75798
DTXSID: DTXSID5062558
ChEMBL: CHEMBL379408
UNII: 8934AS6CY6
EC Number: 220-055-6
Nikkaji: J25.376F

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 64.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 190

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesDensity

Physical DescriptionYellow crystalline powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 146 · 146-148 °C (lit.)
끓는 점: 295.67 °C · 295.67°C (rough estimate)
밀도: 1.5216 · 1.5216 (rough estimate)
굴절률: 1.628 · 1.6280 (estimate)
인화점: 289 °F · 289 °F
저장 조건: Store at room temperature
용해도: 2.5 %, · 아세톤: 가용성 2.5%, 투명하거나 약간 흐릿함, 노란색
물리적 상태: powder to crystal
색상: Light yellow to Yellow to Orange
BRN: 169063 · 169063
InChI: 1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKey: SNWQAKNKGGOVMO-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2OCOc2c1
NIST: 1 · 1,3-Benzodioxole, 5-nitro-(2620-44-2)
EPA: 1 · 1,3-Benzodioxole, 5-nitro- (2620-44-2)

화학적 성질

yellow fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryAn irritant; Harmful by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS] See Piperonal. See Nitrobenzene.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29329990
risk_code: 20/21/22
hazard_code: Xn,Xi
safety_code: 36
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,3-Benzodioxole, 5-nitro-: INACTIVE

응용 분야

일반 설명1,2-(Methylenedioxy)-4-nitrobenzene undergoes continuous hydrogenation in supercritical CO2 with poly siloxane-supported noble metal catalyst in small flow reactor.