기본 정보
- CAS
81-33-4- 표준 SMILES
O=C1NC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O- InChIKey
KJOLVZJFMDVPGB-UHFFFAOYSA-N- 분자식
- C24H10N2O4
- 평균 분자량
- 390.3 g/mol
- 단동위원소 질량
- 390.0640568
개요
Perylenediimide is the 3,4,9,10-tetracarboxylic diimide derivative of perylene. It has a role as a fluorochrome. It is a dicarboximide and an organic heteropolycyclic compound.
이름 및 식별자
- 우선 이름
- Perylenediimide
- IUPAC
- 7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
- 현지명
- C.I. 색소 VI올ET 29
- 영어명
- 3,4,9,10-Perylenetetracarboxylic diimide
- 분자식
- C24H10N2O4
- 분자량
- 390.35
이름 및 동의어
perylenediimideCHEBI:52753isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetroneisoquino(4',5',6':6,5,10)anthra(2,1,9-def)isoquinoline-1,3,8,10(2H,9H)-tetroneRefChem:48579781-33-43,4,9,10-Perylenetetracarboxylic DiimidePerylimid3,4,9,10-Perylenetetracarboxylic acid diimidePerylene-3,4:9,10-tetracarboxydiimideMFCD00024144Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone
이름 더 보기
C.I.색소VI올ET29C.I.색소갈색26C.I.색소갈색26PTCDIPERYLENE-3,4,9,10-TETRACARBOXYLIC DIIMIDEPigment Violet 29PTCIPigment VC.I.71129Nsc 16842
63NLI8842Lanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone3,4,9,10-Perylenetetracarboxylic-diimideDTXSID9052555Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetroneNSC-168423,4,9,10-Perylenetetracarboxylic 3,4:9,10-diimide
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 92.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 735
실험 및 물리화학적 성질
Polymers
Plastics -> Polyolefin-I; PUR; Polyolefin-II; ABS; PVC (rigid); PET; PMMA; PA; PC; (E)PS
Plastics -> Pigments agents
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionLiquid; CBI
물리화학적 성질
- 끓는 점
- 821.4 · 821.4±61.0 °C(Predicted)
- 밀도
- 1.68 · 1.680±0.06 g/cm3(Predicted)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 황산(약간 용해됨)
- 산도 계수 (pKa)
- 8.75 · 8.75±0.20(Predicted)
- 물리적 상태
- 가루
- 색상
- 보라색에서 매우 어두운 보라색까지
- 수용성
- 물에 불용성.
- InChI
- InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)
- InChIKey
- KJOLVZJFMDVPGB-UHFFFAOYSA-N
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 36.3% (62 of 171) of reports.
Warning
H373 (63.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P260, P319, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 171 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone 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)
T - indicates a substance that is the subject of a final TSCA section 4 test rule.
Status: Active Update: 09-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10330
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSTOT RE 2 (63.7%)
안전 데이터
- wgk
- WGK 3
- tsca
- TSCA listed
- HS 번호
- 29337900
- safety_code
- 22-24/25
- 기존화학 물질
- KE-07867
- Hazard Classifications
- STOT RE 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
UsesPlastics -> Typical concentration range in plastic materials -> 2%
U.S. Production2023: 500,000 - <1,000,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesPigment
Use Classification
Plastics -> Polymer Type -> Polyolefin-I; PUR; Polyolefin-II; ABS; PVC (rigid); PET; PMMA; PA; PC; (E)PS
Plastics -> Pigments agents
General Manufacturing Information
Paint and Coating Manufacturing
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone: ACTIVE
응용 분야
용도Used in chemical research. PTCDI is used extensively as an industrial pigment. It is used as tunable laser dye, light-harvesting material, transistor, molecular switched, solar cell, and optoelectronic device. Planar perylene- and naphthalene-based diimide linkers can be employed to tether the Watson- Crick and the Hoogsteen strands of a DNA triplex, thus providing conjugates capable of targeting singlestranded nucleic acids with the formation of hairpin triplexes.
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