Basic information
- CAS
876-83-5- Standard SMILES
CC1C(=O)c2ccccc2C1=O- InChIKey
VBTBCNRVYWGDPP-UHFFFAOYSA-N- Molecular formula
- C10H8O2
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.05242949
Names & identifiers
- Preferred name
- 2-Methyl-1,3-indanedione
- IUPAC
- 2-methylindene-1,3-dione
- English name
- 2-Methyl-1,3-indanedione
- Molecular formula
- C10H8O2
- Molecular weight
- 160.17
Names & synonyms
2-Methyl-1,3-indandione2-methyl-1H-indene-1,3(2H)-dione2-Methyl-1,3-indanedione1,3-Indandione, 2-methyl-2-1,3-Methyl-indandionNSC 56892BRN 156367798JL425SNBNSC-56892UNII-98JL425SNBDTXSID702365114-07-00-02348 (Beilstein Handbook Reference)
Show more names
2-METHYL-INDAN-1,3-DIONE
METHYL-1,3-INDANDIONE, 2-RefChem:197836DTXCID00159002InChI=1/C10H8O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6H,1H876-83-51H-indene-1,3(2H)-dione, 2-methyl-2-methylindene-1,3-dioneNSC56892
Database identifiers
- CAS
876-83-5- PubChem CID
- 96159
- DTXSID
DTXSID70236511- ChEMBL
CHEMBL37772- UNII
- 98JL425SNB
- EC Number
- 148-105-1
- Nikkaji
- J40.994D
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 208
Physicochemical properties
- Melting point
- 83.5 °C · 83.5°C
- Boiling point
- 226.06 °C · 226.06°C (rough estimate)
- Density
- 1.0538 · 1.0538 (rough estimate)
- refractive index
- 1.4108 · 1.4108 (estimate)
- FDA UNII
- 98 JL425SNB · 98JL425SNB
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, P270, P301+P317, P330, 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%)
Chemistry & industry
Suppliers2 total
北京珐默兹医药科技有限公司15811073878 · [email protected]
Guangzhou CATO Research Chemicals Inc.+86-020-81960175-617 18520203721 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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