나프탈렌-1,8-디카복시미드

Naphthalimide

HCID 66491CAS 81-83-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1NC(=O)c2cccc3cccc1c23
InChIKey: XJHABGPPCLHLLV-UHFFFAOYSA-N
분자식: C12H7NO2
평균 분자량: 197.19 g/mol
단동위원소 질량: 197.04767846

이름 및 식별자

우선 이름: Naphthalimide
IUPAC: benzo[de]isoquinoline-1,3-dione
현지명: 나프탈렌-1,8-디카복시미드
영어명: 1,8-Naphthalimide
분자식: C12H7NO2
분자량: 197.19

이름 및 동의어

1,8-Naphthalimide81-83-4Naphthalimide1H-Benzo[de]isoquinoline-1,3(2H)-dione1,8-NaphthalenedicarboximideBenzo[de]isoquinoline-1,3-dione1H-Benz[de]isoquinoline-1,3(2H)-dioneGI0TV19GBNNaphthalene-1,8-dicarboximide1,8-NAPHTHALENEIMIDE1H-Benz(de)isoquinoline-1,3(2H)-dioneEINECS 201-379-7

이름 더 보기

나프탈렌-1,8-디카복시미드Naphthalin-1,8-dicarbonsureimid1,8-N1,8-phthalimideAKOS BBS-000007311,8-Naphthalimide>

NSC 11011NSC-11011EC 201-379-71H-BENZO(DE)ISOQUINOLINE-1,3(2H)-DIONE1,8-naphthalenedicarboxylic acid imideBENZO(DE)ISOQUINOLINE-1,3-DIONERefChem:831986Naphthalimide (8CI)

데이터베이스 식별자

CAS: 81-83-4
PubChem CID: 66491
DTXSID: DTXSID0044731
ChEMBL: CHEMBL339586
UNII: GI0TV19GBN
EC Number: 201-379-7
Nikkaji: J3.863F

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 46.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 15
형식 전하: 0
복잡도: 285

실험 및 물리화학적 성질

SpringerMaterials PropertiesCrystal structure

Physical DescriptionCBI

Collision Cross Section140.8 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044731]

물리화학적 성질

녹는점: 299 · 299-300 °C(lit.)
끓는 점: 334.29 °C · 334.29°C (rough estimate)
밀도: 1.2292 · 1.2292 (rough estimate)
증기압: 0 Pa · 0Pa at 20℃
굴절률: 1.45 · 1.4500 (estimate)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 9.48 · 9.48±0.20(Predicted)
색상: 흰색에서 노란색, 주황색으로
수용성: 물에 불용성.
BRN: 153150 · 153150
InChI: 1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)
InChIKey: XJHABGPPCLHLLV-UHFFFAOYSA-N
SMILES: O=C1NC(=O)c2cccc3cccc1c23
LogP: 1.4 at · 1.4 at 24℃
NIST: 1 H-Benz[de]isoquinoline-1,3 · 1H-Benz[de]isoquinoline-1,3(2H)-dione(81-83-4)
EPA: 1 H-Benz[de]isoquinoline-1,3 · 1H-Benz[de]isoquinoline-1,3(2H)-dione (81-83-4)

화학적 성질

off-white to white powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 71.9% (105 of 146) of all reports.

Warning

H302 (27.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 146 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

1H-Benz[de]isoquinoline-1,3(2H)-dione is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Benz[de]isoquinoline-1,3(2H)-dione are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 18-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8318

Hazard Classes and CategoriesAcute Tox. 4 (27.4%)

안전 데이터

wgk: 1
tsca: TSCA listed
HS 번호: 29251995
risk_code: 22-36
hazard_code: Xn,Xi
safety_code: 37/39-26
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

U.S. Production2023: 550,000 - <1,000,000 lb

Consumer UsesNot Known or Reasonably Ascertainable

Industry UsesNot Known or Reasonably Ascertainable

General Manufacturing Information · 2건

Synthetic Dye and Pigment Manufacturing

1H-Benz[de]isoquinoline-1,3(2H)-dione: ACTIVE

응용 분야

용도It is a useful material for utilization in phosphorescence dye doped organic light emitting diodes (oleds), hole blocking and electron-conducting material.