5-Chrysenemethanol
Basic information
- CAS
67411-86-3- Standard SMILES
OCc1cc2ccccc2c2ccc3ccccc3c12- InChIKey
IBPJJMOCMKEXHI-UHFFFAOYSA-N- Molecular formula
- C19H14O
- Average molar mass
- 258.3 g/mol
- Monoisotopic mass
- 258.10446507
Overview
structure given in first source
Names & identifiers
- Preferred name
- 5-Chrysenemethanol
- IUPAC
- chrysen-5-ylmethanol
- English name
- 5-hydroxymethylchrysene
- Molecular formula
- C19H14O
- Molecular weight
- 258.31
Names & synonyms
5-Hydroxymethylchrysene5-CHRYSENEMETHANOL67411-86-3DTXSID80217770RefChem:102908DTXCID301402615-(Hydroxymethyl)chryseneCCRIS 2539BRN 2123396(CHRYSEN-5-YL)METHANOLSCHEMBL4630262CHEMBL3230487
Show more names
5-Hydroxymethyl-chrysen
Database identifiers
- CAS
67411-86-3- PubChem CID
- 49839
- DTXSID
DTXSID80217770- ChEMBL
CHEMBL3230487- Nikkaji
- J75.138C
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 339
Physicochemical properties
- Melting point
- 124 · 124-126 °C
- Boiling point
- 514.1 · 514.1±19.0 °C(Predicted)
- Density
- 1.256 · 1.256±0.06 g/cm3(Predicted)
- pka
- 14.36 · 14.36±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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