Basic information
- CAS
303987-01-1- Standard SMILES
CC1(C)CC(=O)C=C(OC(=O)c2ccc(Cl)cc2)C1- InChIKey
KKORKSCDUXGMSV-UHFFFAOYSA-N- Molecular formula
- C15H15ClO3
- Average molar mass
- 278.73 g/mol
- Monoisotopic mass
- 278.070972
Names & identifiers
- Preferred name
- 5,5-Dimethyl-3-oxo-1-cyclohexenyl 4-chlorobenzenecarboxylate
- IUPAC
- (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate
- English name
- 5,5-DIMETHYL-3-OXO-1-CYCLOHEXENYL 4-CHLOROBENZENECARBOXYLATE
- Molecular formula
- C15H15ClO3
- Molecular weight
- 278.73
Names & synonyms
303987-01-15,5-dimethyl-3-oxo-1-cyclohexenyl 4-chlorobenzenecarboxylate5,5-dimethyl-3-oxocyclohex-1-en-1-yl 4-chlorobenzoate(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoateMFCD00175858MLS000326693SMR000179255Benzoic acid, 4-chloro-, 5,5-dimethyl-3-oxo-1-cyclohexen-1-yl ester(5,5-dimethyl-3-oxo-cyclohexen-1-yl) 4-chlorobenzoateOprea1_874124SCHEMBL2027720CHEMBL1525194
Show more names
BDBM32847cid_2732003DTXSID60369706HMS2160J03HMS3309J01CCG-43224AKOS015991908CS-0367013
Database identifiers
- CAS
303987-01-1- PubChem CID
- 2732003
- DTXSID
DTXSID60369706- ChEMBL
CHEMBL1525194
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 404
Physicochemical properties
- 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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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