Basic information
- CAS
63018-57-5- Standard SMILES
Sc1c2ccccc2cc2c1ccc1ccccc12- InChIKey
BYDZSGUMFLJKLZ-UHFFFAOYSA-N- Molecular formula
- C18H12S
- Average molar mass
- 260.4 g/mol
- Monoisotopic mass
- 260.06597156
Names & identifiers
- Preferred name
- BENZ(a)ANTHRACENE-7-THIOL
- IUPAC
- benzo[a]anthracene-7-thiol
- English name
- Benz[a]anthracene-7-thiol
- Molecular formula
- C18H12S
- Molecular weight
- 260.35
Names & synonyms
Benz[a]anthracene-7-thiolBENZ(a)ANTHRACENE-7-THIOL63018-57-57-Mercaptobenz(a)anthraceneBRN 32942781,2-Benzanthryl-10-mercaptanBenz(a)anthracene, 7-mercapto-TETRAPHENE-7-THIOL3-07-00-02719 (Beilstein Handbook Reference)DTXSID80212245DB-318634
Database identifiers
- CAS
63018-57-5- PubChem CID
- 44265
- DTXSID
DTXSID80212245- Nikkaji
- J73.196J
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 326
Physicochemical properties
- Boiling point
- 363.61 °C · 363.61°C (rough estimate)
- Density
- 1.2085 · 1.2085 (rough estimate)
- refractive index
- 1.617 · 1.6170 (estimate)
- pka
- 6 · 6+-.0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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