1,4-Naphthalenedione, 2-(chloromethyl)-3-octyl-
Basic information
- CAS
104582-12-9- Standard SMILES
CCCCCCCCC1=C(CCl)C(=O)c2ccccc2C1=O- InChIKey
KRCMOZFFWCQDFG-UHFFFAOYSA-N- Molecular formula
- C19H23ClO2
- Average molar mass
- 318.8 g/mol
- Monoisotopic mass
- 318.1386577
Names & identifiers
- Preferred name
- 1,4-Naphthalenedione, 2-(chloromethyl)-3-octyl-
- IUPAC
- 2-(chloromethyl)-3-octylnaphthalene-1,4-dione
Names & synonyms
104582-12-91,4-Naphthalenedione, 2-(chloromethyl)-3-octyl-2-(chloromethyl)-3-octylnaphthalene-1,4-dione2-(Chloromethyl)-3-octyl-1,4-naphthalenedioneDTXSID00146593
Database identifiers
- CAS
104582-12-9- PubChem CID
- 184342
- DTXSID
DTXSID00146593
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 439
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Compound notes
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