1,3-Dimethyl-2,4(1H,3H)-quinazolinedione
Basic information
- CAS
1013-01-0- Standard SMILES
Cn1c(=O)c2ccccc2n(C)c1=O- InChIKey
DHSVUPZSHZKQDA-UHFFFAOYSA-N- Molecular formula
- C10H10N2O2
- Average molar mass
- 190.2 g/mol
- Monoisotopic mass
- 190.07422757
Overview
a sex pheromone for the pale-brown chafer, Phyllopertha diversa; structure given in first source
Names & identifiers
- Preferred name
- 1,3-Dimethyl-2,4(1H,3H)-quinazolinedione
- IUPAC
- 1,3-dimethylquinazoline-2,4-dione
- English name
- 1,3-dimethyl-2,4-(1H,3H)-quinazolinedione
- Molecular formula
- C10H10N2O2
- Molecular weight
- 190.2
Names & synonyms
1013-01-02,4(1H,3H)-Quinazolinedione, 1,3-dimethyl-1,3-Dimethyl-2,4-(1H,3H)-quinazolinedione1,3-Dimethyl-2,4(1H,3H)-quinazolinedione9TU836F3ZUNSC-401054DTXSID00143825RefChem:414585DTXCID10663161,3-diMe-2,4-quinazolinedione634-433-71,3-Dimethylquinazoline-2,4(1H,3H)-dione
Show more names
1,3-dimethyl-1H-quinazoline-2,4-dione
1,3-dimethylquinazoline-2,4-dioneMLS003171494Dimethyl-1,3 (1H,3H)quinazolinedione-2,4NSC 4010541,3-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dioneBRN 0178149Dimethyl-1,3 (1H,3H)quinazolinedione-2,4 [French]UNII-9TU836F3ZU
Database identifiers
- CAS
1013-01-0- PubChem CID
- 101217
- DTXSID
DTXSID00143825- UNII
- 9TU836F3ZU
- EC Number
- 634-433-7
- Nikkaji
- J48.179C
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 40.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Melting point
- 167 · 167-180 °C
- Boiling point
- 316.4 · 316.4±25.0 °C(Predicted)
- Density
- 1.256 · 1.256±0.06 g/cm3(Predicted)
- pka
- -2.13 · -2.13±0.20(Predicted)
- FDA UNII
- 9 TU836F3ZU · 9TU836F3ZU
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H302-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H302-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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