5-[(3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoic acid
Basic information
- CAS
23216-52-6- Standard SMILES
CC1=CC(=C(c2ccc(N(C)C)cc2)c2cc(C)c(O)c(C(=O)O)c2)C=C(C(=O)O)C1=O- InChIKey
DVJAVMLTYYPMJM-UHFFFAOYSA-N- Molecular formula
- C25H23NO6
- Average molar mass
- 433.5 g/mol
- Monoisotopic mass
- 433.15253745
Names & identifiers
- Preferred name
- 5-[(3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoic acid
- IUPAC
- 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoic acid
- English name
- 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[4-(dimethylamino)phenyl]methyl]-3-methylsalicylic acid
- Molecular formula
- C25H23NO6
- Molecular weight
- 433.45
Names & synonyms
23216-52-65-((3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(4-(dimethylamino)phenyl)methyl)-2-hydroxy-3-methylbenzoic acid5-[(3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoic acidRefChem:2990935-((3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(4-(dimethylamino)phenyl)methyl)-3-methylsalicylic acid5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[4-(dimethylamino)phenyl]methyl]-3-methylsalicylic acidEINECS 245-497-7DTXSID70945898DVJAVMLTYYPMJM-UHFFFAOYSA-NNS000507965-{(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)[4-(dimethylamino)phenyl]methyl}-2-hydroxy-3-methylbenzoic acidMordant Violet 1:1
Show more names
C.I.Mordant Violet 1:1:C.I.435645-[p-(Dimethylamino)phenyl(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-3-methylbenzoic acid
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 875
Physicochemical properties
- Boiling point
- 683.829 · 683.829±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.366 · 1.366±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.78 · 1.780±0.20(predicted)
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
This chemical does not meet GHS hazard criteria for 100% (8 of 8) of all reports.
Not Classified
Aggregated GHS information provided per 8 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Preparation methods
Preparation4-(Dimethylamino)benzaldehyde (1 Moore) and 2-Hydroxy-3-methylbenzoic acid condensation, then use nitrous acid oxidation.
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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