Basic information
- CAS
5521-31-3- Standard SMILES
CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C)C5=O- InChIKey
PJQYNUFEEZFYIS-UHFFFAOYSA-N- Molecular formula
- C26H14N2O4
- Average molar mass
- 418.4 g/mol
- Monoisotopic mass
- 418.09535693
Names & identifiers
- Preferred name
- 2,9-dimethylanthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
- IUPAC
- 7,18-dimethyl-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
- English name
- Pigment Red 179
- Molecular formula
- C26H14N2O4
- Molecular weight
- 418.4
Names & synonyms
2,9-Dimethylanthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone2,9-dimethylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2h,9h)-tetroneAnthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-dimethyl-Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-dimethyl-226-866-1RefChem:4465445521-31-3Perylene BordeauxPaliogen Maroon 3920C.I.Vat Red 23MePTCPalanthrene Red GG
Show more names
troneRed 179MePTCDIvatred23PTCDI-C1P-red 179Vat Red 2G
C.I. Vat Red 23Paliogen Maroon L 4020C.I. 71130UNII-2B7V5NT69Fn,n'-dimethyl-3,4,9,10-perylenetetracarboxylic diimide2,9-Dimethylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone2B7V5NT69F7,18-dimethyl-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
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 789
Experimental & physicochemical properties
Polymers
Plastics -> Polyolefin-I; PUR; Polyolefin-II; PVC (soft); ABS; PVC (rigid); PET; PMMA; PA; PC; (E)PS
Plastics -> Pigments agents
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionCBI; Liquid
Physicochemical properties
- Melting point
- 400 °C · >400°C
- Boiling point
- 694.8 · 694.8±28.0 °C(Predicted)
- Density
- 1.594 · 1.594±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- -2.29 · -2.29±0.20(Predicted)
- form
- powder
- color
- Orange to Brown to Dark purple
- Water Solubility
- 5.5 μg/L · 5.5μg/L at 23℃
- semiconductor properties
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 39.5% (101 of 256) of reports.
Warning
H315 (16.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P260, 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 256 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-dimethyl-
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-dimethyl- 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, 2,9-dimethyl- 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)
REACH registered substance: 2,9-dimethylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone (EC: 226-866-1)
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (16.4%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CB1590000
- hs_code
- 2925.19.4200
Chemistry & industry
Uses & manufacturing
UsesPlastics -> Typical concentration range in plastic materials -> 2%
U.S. Production2023: 400,000 - <550,000 lb
Consumer UsesPigment
Industry UsesPigment
Use Classification
Plastics -> Polymer Type -> Polyolefin-I; PUR; Polyolefin-II; PVC (soft); ABS; PVC (rigid); PET; PMMA; PA; PC; (E)PS
Plastics -> Pigments agents
General Manufacturing Information
Plastics Product Manufacturing
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-dimethyl-: ACTIVE
Applications
UsesMe-PTCDI can be used in the preparation of the hole transporting layers (HTLs), which can further be utilized in the fabrication of perovskite photovoltaic (PPV) cells.
General DescriptionN,N′-Dimethyl-3,4,9,10-perylenedicarboximide (Me-PTCDI) is a perylene derivative that can be used as a thermally stable material in the development of an n-type semiconductor device. It has the capacity to have an ordered growth on a variety of substrates. Its conductivity with respect to the frequency tends to increase at different temperatures.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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