8-(2,2-Dichloroacetyl)-5-hydroxy-2,7-dimethyl-1,4-naphthalenedione
Basic information
- CAS
667-92-5- Standard SMILES
CC1=CC(=O)c2c(O)cc(C)c(C(=O)C(Cl)Cl)c2C1=O- InChIKey
LBLPBDUCKUHMIA-UHFFFAOYSA-N- Molecular formula
- C14H10Cl2O4
- Average molar mass
- 313.1 g/mol
- Monoisotopic mass
- 311.9956142
Overview
Mollisine is a naphthoquinone.
Names & identifiers
- Preferred name
- 8-(2,2-Dichloroacetyl)-5-hydroxy-2,7-dimethyl-1,4-naphthalenedione
- IUPAC
- 8-(2,2-dichloroacetyl)-5-hydroxy-2,7-dimethylnaphthalene-1,4-dione
- English name
- 8-Dichloroacetyl-5-hydroxy-2,7-dimethyl-1,4-naphthoquinone
- Molecular formula
- C14H10Cl2O4
- Molecular weight
- 313.13
Names & synonyms
Mollisin667-92-5DTXSID802168498-(2,2-dichloroacetyl)-5-hydroxy-2,7-dimethylnaphthalene-1,4-dione8-(2,2-Dichloroacetyl)-5-hydroxy-2,7-dimethyl-1,4-naphthalenedioneRefChem:914471DTXCID60139340MollisineNSC-2443891,4-Naphthoquinone, 8-(dichloroacetyl)-5-hydroxy-2,7-dimethyl-NSC244389NSC 244389
Show more names
8-Dichloroacetyl-5-hydroxy-2,7-dimethyl-1,4-naphthoquinone1,4-Naphthalenedione, 8-(2,2-dichloroacetyl)-5-hydroxy-2,7-dimethyl-
ZJ3USQ52HLorb3024895CHEMBL5193158SCHEMBL29393363CHEBI:2254411,4-Naphthalenedione, 8-(dichloroacetyl)-5-hydroxy-2,7-dimethyl-HY-N14322TN10026
Database identifiers
- CAS
667-92-5- PubChem CID
- 99583
- DTXSID
DTXSID80216849- ChEMBL
CHEMBL5193158- ChEBI
CHEBI:225441- UNII
- ZJ3USQ52HL
- Nikkaji
- J12.476A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 71.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 497
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Related reactions
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Compound notes
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