Basic information
- CAS
39603-24-2- Standard SMILES
Cc1cc(C)c2c(c1)C(=O)C(=O)N2- InChIKey
HFZSCCJTJGWTDZ-UHFFFAOYSA-N- Molecular formula
- C10H9NO2
- Average molar mass
- 175.18 g/mol
- Monoisotopic mass
- 175.06332853
Names & identifiers
- Preferred name
- 5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
- IUPAC
- 5,7-dimethyl-1H-indole-2,3-dione
- English name
- 5,7-DIMETHYLISATIN
- Molecular formula
- C10H9NO2
- Molecular weight
- 175.18
Names & synonyms
5,7-Dimethylisatin5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dioneRefChem:528277991-334-439603-24-25,7-Dimethylindoline-2,3-dione5,7-Dimethyl-1H-indole-2,3-dioneMFCD000472191H-Indole-2,3-dione, 5,7-dimethyl-5,7-Dimethyl-indole-2,3-dioneIsatin-based compound, 48INDOLE-2,3-DIONE, 5,7-DIMETHYL-
Show more names
AKOS BC-16455,7-DimethylsatinTIMTEC-BB SBB0058055,7-dimethylisatine5,7-Dimethylisatin,96%5,7-Dimethylisatin,95%5,7-dimethyl-indole-3-dione5,7-DIMETHYL-2,3-INDOLINEDIONE
BDBM22828BBL012192AKOS000200844SB640255,7-Dimethyl-1H-indole-2,3-dione #DS-16629SY078910EN300-16685
Database identifiers
- CAS
39603-24-2- PubChem CID
- 38296
- DTXSID
DTXSID40192716- ChEMBL
CHEMBL333636
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 262
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 245 °C · 245 °C
- Boiling point
- 306.47 °C · 306.47°C (rough estimate)
- Density
- 1.25 · 1.250
- refractive index
- 1.506 · 1.5060 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 10.43 · 10.43±0.20(Predicted)
- Appearance
- Yellow to orange Solid
- Water Solubility
- Insoluble in water.
- BRN
- 143679 · 143679
- CAS DataBase Reference
- 39603 · 39603-24-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- rtecs
- NL7930000
- hs_code
- 29337900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-22
- hazard_class
- IRRITANT
- Hazard statements
- H302-H319-H412
- Precautionary statements
- P273-P305+P351+P338
Chemistry & industry
Applications
Uses5,7-Dimethylisatin is used to produce cyano-(5,7-dimethyl-2-oxo-1,2-dihydro-indol-3-ylidene)-acetic acid ethyl ester by knoevenagel condensation with cyanoacetic acid ethyl ester. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers74 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
Related reactions
2 records
Compound notes
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