4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
436811-31-3- Standard SMILES
CC1(C)CC(=O)CC(=Nc2ccc(C(=O)O)cc2)C1- InChIKey
MBSZERUOZLOTSH-UHFFFAOYSA-N- Molecular formula
- C15H17NO3
- Average molar mass
- 259.3 g/mol
- Monoisotopic mass
- 259.1208434
Names & identifiers
- Preferred name
- 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid
- IUPAC
- 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid
- English name
- 4-(3,3-DIMETHYL-5-OXO-CYCLOHEXYLIDENEAMINO)-BENZOIC ACID
- Molecular formula
- C15H17NO3
- Molecular weight
- 259.3
Names & synonyms
436811-31-34-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid4-((3,3-Dimethyl-5-oxocyclohexylidene)amino)benzoic acidHMS2185H09CHEMBL3214377DTXSID80349444HMS1704B15AKOS000300613AKOS015842284ST50271918SR-01000313367
Show more names
Benzoic acid, 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-
SR-01000313367-14-((3,3-Dimethyl-5-oxocyclohexylidene)amino)benzoicacid4-[(5,5-dimethyl-3-oxocyclohexylidene)azamethyl]benzoic acid4-[(Z)-(3,3-Dimethyl-5-oxocyclohexylidene)amino]benzoic acid
Database identifiers
- CAS
436811-31-3- PubChem CID
- 647660
- DTXSID
DTXSID80349444- ChEMBL
CHEMBL3214377
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 66.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 404
Physicochemical properties
- Boiling point
- 428.4 · 428.4±45.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 4.69 · 4.69±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…