Basic information
- CAS
81-83-4- Standard SMILES
O=C1NC(=O)c2cccc3cccc1c23- InChIKey
XJHABGPPCLHLLV-UHFFFAOYSA-N- Molecular formula
- C12H7NO2
- Average molar mass
- 197.19 g/mol
- Monoisotopic mass
- 197.04767846
Names & identifiers
- Preferred name
- Naphthalimide
- IUPAC
- benzo[de]isoquinoline-1,3-dione
- English name
- 1,8-Naphthalimide
- Molecular formula
- C12H7NO2
- Molecular weight
- 197.19
Names & synonyms
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
Show more names
Naphthalin-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)
Database identifiers
- CAS
81-83-4- PubChem CID
- 66491
- DTXSID
DTXSID0044731- ChEMBL
CHEMBL339586- UNII
- GI0TV19GBN
- EC Number
- 201-379-7
- Nikkaji
- J3.863F
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 285
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physical DescriptionCBI
Collision Cross Section140.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044731]
Physicochemical properties
- Melting point
- 299 · 299-300 °C(lit.)
- Boiling point
- 334.29 °C · 334.29°C (rough estimate)
- Density
- 1.2292 · 1.2292 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 20℃
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 9.48 · 9.48±0.20(Predicted)
- form
- powder to crystal
- color
- White to Yellow to Orange
- Water Solubility
- Insoluble in water.
- 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℃
- CAS DataBase Reference
- 81 · 81-83-4(CAS DataBase Reference)
- FDA UNII
- 0 TV19GBN · GI0TV19GBN
- NIST Chemistry Reference
- 1 H-Benz[de]isoquinoline-1,3 · 1H-Benz[de]isoquinoline-1,3(2H)-dione(81-83-4)
- EPA Substance Registry System
- 1 H-Benz[de]isoquinoline-1,3 · 1H-Benz[de]isoquinoline-1,3(2H)-dione (81-83-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36
- Safety Statements
- 37 · 37/39-26
- WGK Germany
- 1 · 1
- TSCA
- TSCA listed
- HS Code
- 29251995 · 29251995
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Regulatory Information
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%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29251995
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 550,000 - <1,000,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesNot Known or Reasonably Ascertainable
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
1H-Benz[de]isoquinoline-1,3(2H)-dione: ACTIVE
Applications
UsesIt is a useful material for utilization in phosphorescence dye doped organic light emitting diodes (oleds), hole blocking and electron-conducting material.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
27 records
Compound notes
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