methyl 5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate
Basic information
- CAS
74821-55-9- Standard SMILES
COC(=O)C1CCCc2ccccc2C1=O- InChIKey
JDXIXQIVFXMNGR-UHFFFAOYSA-N- Molecular formula
- C13H14O3
- Average molar mass
- 218.25 g/mol
- Monoisotopic mass
- 218.0942943
Names & identifiers
- Preferred name
- methyl 5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate
- IUPAC
- methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
- English name
- methyl 5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate
- Molecular formula
- C13H14O3
- Molecular weight
- 218.25
Names & synonyms
methyl 5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate74821-55-9methyl 5-oxo-6,7,8,9-tetrahydro-5H-benzo(7)annulene-6-carboxylateRefChem:817168970-276-3methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylateMFCD23743203SCHEMBL2166539JDXIXQIVFXMNGR-UHFFFAOYSA-NZCA82155AKOS018236451EN300-126298
Show more names
5H-Benzocycloheptene-6-carboxylic acid, 6,7,8,9-tetrahydro-5-oxo-, methyl ester
G71310F982109methyl5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylatemethyl 5-oxo-6,7,8,9-tetrahydro-5H-benzo[a]cycloheptene-6-carboxylate
Database identifiers
- CAS
74821-55-9- PubChem CID
- 10104791
- EC Number
- 970-276-3
- Nikkaji
- J988.781D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Boiling point
- 124 · 124-128 °C(Press: 2 Torr)
- Density
- 1.16 · 1.160±0.06 g/cm3(Predicted)
- pka
- 10.85 · 10.85±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
6 records
Compound notes
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