Basic information
- CAS
71431-96-4- Standard SMILES
CC(=O)OCc1cc2ccccc2c2ccc3ccccc3c12- InChIKey
PGBXBJXJTLTDSA-UHFFFAOYSA-N- Molecular formula
- C21H16O2
- Average molar mass
- 300.3 g/mol
- Monoisotopic mass
- 300.11502975
Names & identifiers
- Preferred name
- 5-(Acetoxymethyl)chrysene
- IUPAC
- chrysen-5-ylmethyl acetate
Names & synonyms
5-CHRYSENEMETHANOL, ACETATE (ester)71431-96-45-(Acetoxymethyl)chryseneBRN 2147045(CHRYSEN-5-YL)METHYL ACETATECHEMBL3230488DTXSID10221623
Database identifiers
- CAS
71431-96-4- PubChem CID
- 51316
- DTXSID
DTXSID10221623- ChEMBL
CHEMBL3230488- Nikkaji
- J75.139A
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 432
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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