Basic information
- CAS
101284-22-4- Standard SMILES
COc1ccc(C2=C(CC(=O)O)C(=O)C(C#N)CC2)cc1- InChIKey
SFIGDOPCEQCRPP-UHFFFAOYSA-N- Molecular formula
- C16H15NO4
- Average molar mass
- 285.29 g/mol
- Monoisotopic mass
- 285.10010796
Names & identifiers
- Preferred name
- (5-Cyano-2-(4-methoxy-phenyl)-6-oxo-cyclohex-1-enyl)-acetic acid
- IUPAC
- 2-[5-cyano-2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]acetic acid
Names & synonyms
(5-CYANO-2-(4-METHOXY-PHENYL)-6-OXO-CYCLOHEX-1-ENYL)-ACETIC ACIDRefChem:403965101284-22-4682-951-7AKOS024322614
Database identifiers
- CAS
101284-22-4- PubChem CID
- 4064015
- EC Number
- 682-951-7
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 506
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)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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