1-Anilino-2-methyl-9,10-anthraquinone
Basic information
- CAS
4947-27-7- Standard SMILES
Cc1ccc2c(c1Nc1ccccc1)C(=O)c1ccccc1C2=O- InChIKey
KESAQCMKDBKYJD-UHFFFAOYSA-N- Molecular formula
- C21H15NO2
- Average molar mass
- 313.3 g/mol
- Monoisotopic mass
- 313.11027872
Names & identifiers
- Preferred name
- 1-Anilino-2-methyl-9,10-anthraquinone
- IUPAC
- 1-anilino-2-methylanthracene-9,10-dione
- English name
- 2-methyl-1-(phenylamino)anthraquinone
- Molecular formula
- C21H15NO2
- Molecular weight
- 313.35
Names & synonyms
1-Anilino-2-methyl-9,10-anthraquinone4947-27-71-Anilino-2-methylanthraquinone1-anilino-2-methylanthracene-9,10-dione2-Methyl-1-(phenylamino)anthraquinoneANTHRAQUINONE, 1-ANILINO-2-METHYL-4ECZ8B7HVV9,10-Anthracenedione, 2-methyl-1-(phenylamino)-2-METHYL-1-(PHENYLAMINO)ANTHRACENE-9,10-DIONEEINECS 225-589-3CCRIS 5608UNII-4ECZ8B7HVV
Show more names
BRN 23898053-14-00-00492 (Beilstein Handbook Reference)DTXSID50197797KESAQCMKDBKYJD-UHFFFAOYSA-NAKOS000668674NS00031903Q27259485
Database identifiers
- CAS
4947-27-7- PubChem CID
- 21062
- DTXSID
DTXSID50197797- UNII
- 4ECZ8B7HVV
- EC Number
- 225-589-3
- Nikkaji
- J915F
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 496
Physicochemical properties
- Boiling point
- 523.5 · 523.5±50.0 °C(Predicted)
- Density
- 1.298 · 1.298±0.06 g/cm3(Predicted)
- pka
- -2.09 · -2.09±0.20(Predicted)
- FDA UNII
- 4 ECZ8B7HVV · 4ECZ8B7HVV
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Compound notes
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