Basic information
- CAS
51593-70-5- Standard SMILES
CC(=O)C1=Cc2ccccc2OC1- InChIKey
SPWAIRGUACCVAD-UHFFFAOYSA-N- Molecular formula
- C11H10O2
- Average molar mass
- 174.2 g/mol
- Monoisotopic mass
- 174.06807956
Names & identifiers
- Preferred name
- 1-(2H-1-Benzopyran-3-yl)ethanone
- IUPAC
- 1-(2H-chromen-3-yl)ethanone
- English name
- 1-(2H-1-Benzopyran-3-yl)ethanone
- Molecular formula
- C11H10O2
- Molecular weight
- 174.2
Names & synonyms
1-(2H-chromen-3-yl)ethan-1-one1-(2H-1-Benzopyran-3-yl)ethanoneRefChem:422687825-920-71-(2H-chromen-3-yl)ethanone51593-70-53-ACETYL-2H-CHROME3-ACETYL-2H-CHROMENE2H-1-BENZOPYRAN, 3-ACETYL-Ethanone, 1-(2H-1-benzopyran-3-yl)-MFCD016622702H-1-Benzopyran-3-yl methyl ketone
Show more names
3-Acetyl-2H-1-benzopyran1-(2H-chromen-3-yl)ethanone(SALTDATA: FREE)
BRN 1682021Ketone, 2H-1-benzopyran-3-yl methyl3-acetylchromeneSCHEMBL2154729SCHEMBL90583931-(2H-chromen-3-yl)-ethanoneDTXSID00199544BCA59370
Database identifiers
- CAS
51593-70-5- PubChem CID
- 40067
- DTXSID
DTXSID00199544- EC Number
- 825-920-7
- Nikkaji
- J132.048C
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 84 · 84-86 °C
- Boiling point
- 265.17 °C · 265.17°C (rough estimate)
- Density
- 1.0844 · 1.0844 (rough estimate)
- refractive index
- 1.525 · 1.5250 (estimate)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2932990090 · 2932990090
- Toxicity
- 50 ipr-mus: · LD50 ipr-mus: 1000 mg/kg EJMCA5 11,81,76
Safety & regulation
Safety data
- hs_code
- 2932990090
- Toxicity
- LD50 ipr-mus: 1000 mg/kg EJMCA5 11,81,76
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses1-(2H-Chromen-3-yl)ethanone can be used for pest and weed control
Upstream & downstream products
Upstream raw materials
Suppliers6 total
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
北京珐默兹医药科技有限公司010-80339217; 13331045123 · [email protected]
上海腾渤医药科技有限公司021-54338626 18017892860 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
7 records
Compound notes
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