기본 정보
- CAS
81-30-1- 표준 SMILES
O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O- InChIKey
YTVNOVQHSGMMOV-UHFFFAOYSA-N- 분자식
- C14H4O6
- 평균 분자량
- 268.18 g/mol
- 단동위원소 질량
- 268.00078785
개요
structure in first source
이름 및 식별자
- 우선 이름
- Naphthalenetetracarboxylic dianhydride
- IUPAC
- 6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
- 영어명
- 1,4,5,8-Naphthalenetetracarboxylic dianhydride
- 분자식
- C14H4O6
- 분자량
- 268.18
이름 및 동의어
81-30-11,4,5,8-Naphthalenetetracarboxylic dianhydrideNTCDANaphthalenetetracarboxylic dianhydride2,7-Dioxapyrene-1,3,6,8-tetroneDTXSID40525541,4,5,8-Naphthalenetetracarboxylic acid dianhydrideL56XQD1V6Y1,4,5,8-Naphthalenetetracarboxylic 1,8:4,5-dianhydrideNSC-84241DTXCID10311271,4,5,8-Naphthalenetetracarboxylic 1,8:4,5 dianhydride
이름 더 보기
1,4,5,8-Naphthalenetetracarboxylic6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetroneS1099
NTA dianhydrideRefChem:831982201-342-5Isochromeno[6,5,4-def]isochromene-1,3,6,8-tetraoneNaphthalene-1,4,5,8-tetracarboxylic dianhydride1,4,5,8-naphthalenetetracar-boxylic dianhydrideNTDANSC 84241
데이터베이스 식별자
- CAS
81-30-1- PubChem CID
- 6678
- DTXSID
DTXSID4052554
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 86.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 446
물리화학적 성질
- 녹는점
- 300 °C · >300 °C (lit.)
- 끓는 점
- 371.34 °C · 371.34°C (rough estimate)
- 밀도
- 1.5122 · 1.5122 (rough estimate)
- 굴절률
- 1.523 · 1.5230 (estimate)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- DMSO(약간 용해됨, 가열), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 미색부터 밝은 베이지까지
- BRN
- 272788 · 272788
- 안정성
- 흡습성, 수분 민감성
- InChI
- 1S/C14H4O6/c15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11/h1-4H
- InChIKey
- YTVNOVQHSGMMOV-UHFFFAOYSA-N
- SMILES
- O=C1OC(=O)c2ccc3C(=O)OC(=O)c4ccc1c2c34
- NIST
- 1 · 1,4,5,8-Naphthalenetetracarboxylic dianhydride(81-30-1)
- EPA
- 2 · [2]Benzopyrano[6,5,4-def][2]benzopyran-1,3,6,8-tetrone (81-30-1)
화학적 성질
Light brown solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- QK3695000
- 독성
- LD50 oral in rat: 7400mg/kg
- HS 번호
- 29173990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- F 고인화성물질
- 10-21
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information[2]Benzopyrano[6,5,4-def][2]benzopyran-1,3,6,8-tetrone: ACTIVE
응용 분야
개요1,4,5,8-Naphthalenetetracarboxylic dianhydride (NTCDA) has a naphthalene core with four carboxylic acids at the 1, 4, 5, and 8 positions, with each adjacent carboxylic acid forming an anhydride. NTCDA is aromatic, stable, planar, and highly symmetric chemically, and also possesses favourable electrical properties. Due to the electron-deficient nature of the carboxyl group, NTCDA is known to be a strong electron acceptor molecule with an electron affinity as high as 4.0 eV. It has been demonstrated that NTCDA significantly improves the electrical conductivity of co-deposited thin films of NTCDA and a wide range of metals including indium, magnesium and aluminium. The high electron conductivity of co-deposited NTCDA/In films also strongly suggests that co-deposited NTCDA/In films are excellent electron transport layers for organic light emitting diodes and photovoltaic devices.
용도1,4,5,8-Naphthalenetetracarboxylic Dianhydride is used as a reagent in the preparation of novel fluorescent markers for hypoxic cells of naphthalimides with two heterocyclic side chains for bioreductive binding.
일반 설명1,4,5,8-Naphthalenetetracarboxylic dianhydride (NTCDA) is a tetrafunctional monomer that can be used as an electron transporting material in organic electronics.
상·하류 제품 정보
상류 원료
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