Naphthalic anhydride, 3-nitro-

HCID 18194CAS 3027-38-1

기본 정보

표준 SMILES: O=C1OC(=O)c2cc([N+](=O)[O-])cc3cccc1c23
InChIKey: FLFLZYYDLIKGJQ-UHFFFAOYSA-N
분자식: C12H5NO5
평균 분자량: 243.17 g/mol
단동위원소 질량: 243.01677226

이름 및 식별자

우선 이름: Naphthalic anhydride, 3-nitro-
IUPAC: 7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
영어명: 3-NITRO-1,8-NAPHTHALIC ANHYDRIDE
분자식: C12H5NO5
분자량: 243.17

이름 및 동의어

3-Nitro-1,8-naphthalic anhydrideNAPHTHALIC ANHYDRIDE, 3-NITRO-3-Nitronaphthalic anhydride1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 5-nitro-NSC 323261H,3H-Naphtho(1,8-cd)pyran-1,3-dione, 5-nitro-BRN 0023762DTXSID101843605-17-11-00495 (Beilstein Handbook Reference)RefChem:831985DTXCID20106851629-274-5

이름 더 보기

SKL058NSC323263-nitro-naphthalicanhydrid3-NITRO-1,8-NAPHTHALIC ANHYDRIDE 99%3-Nitro-1,8-naphthalic anhydride,99%

3027-38-15-Nitrobenzo[de]isochromene-1,3-dione5-Nitro-1H,3H-benzo[de]isochromene-1,3-dioneMFCD000069267-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione5-nitro-1h,3h-naphtho[1,8-cd]pyran-1,3-dioneSCHEMBL1565380CHEMBL2323376

데이터베이스 식별자

CAS: 3027-38-1
PubChem CID: 18194
DTXSID: DTXSID10184360
ChEMBL: CHEMBL2323376
UNII: FPU8T5W9GP
EC Number: 629-274-5
Nikkaji: J236.690H

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 89.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 18
형식 전하: 0
복잡도: 415

물리화학적 성질

녹는점: 247 · 247-249 °C (dec.) (lit.)
끓는 점: 386.04 °C · 386.04°C (rough estimate)
밀도: 1.4429 · 1.4429 (rough estimate)
굴절률: 1.45 · 1.4500 (estimate)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: DMSO (약간 용해됨), 메탄올(약간 용해됨,가열, 초음파 처리)
물리적 상태: 가루
색상: 밝은 노란색에서 베이지색 또는 밝은 갈색까지
BRN: 23762 · 23762
InChI: InChI=1S/C12H5NO5/c14-11-8-3-1-2-6-4-7(13(16)17)5-9(10(6)8)12(15)18-11/h1-5H
InChIKey: FLFLZYYDLIKGJQ-UHFFFAOYSA-N
SMILES: C1(=O)OC(=O)C2=CC([N+]([O-])=O)=CC3=C2C1=CC=C3

화학적 성질

Light yellow to beige or light brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 07-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19205

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: QK5370000
HS 번호: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
F 고인화성물질: 10-21
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-Nitro-1,8-naphthalic anhydride is a reagent used to synthesize a monoboronic acid fluorescent sensor that exhibits emission suitable for ratiometric testing and also displays sensitivity for glucose relative to fructose and galactose. 3-Nitro-1,8-naphthalic anhydride is also used as a starting reagent in the synthesis of 5-substituted naphthalimide derivatives which exhibit high anti-cancer activity.