9,10-Phenanthrenediol monoacetate
Basic information
- CAS
39559-42-7- Standard SMILES
CC(=O)Oc1c(O)c2ccccc2c2ccccc12- InChIKey
MKAILPKBUQHGKH-UHFFFAOYSA-N- Molecular formula
- C16H12O3
- Average molar mass
- 252.26 g/mol
- Monoisotopic mass
- 252.07864424
Names & identifiers
- Preferred name
- 9,10-Phenanthrenediol monoacetate
- IUPAC
- (10-hydroxyphenanthren-9-yl) acetate
- English name
- 9-Acetoxyphenanthren-10-ol
- Molecular formula
- C16H12O3
- Molecular weight
- 252.26
Names & synonyms
9,10-Phenanthrenediol, monoacetate39559-42-7US5FT8N1TO9,10-Phenanthrenediol monoacetateNSC-407893DTXSID60192672RefChem:1074835DTXCID00115163NSC 407893BRN 19824689, monoacetateNSC407893
Show more names
9-Acetoxyphenanthren-10-ol
10-HYDROXYPHENANTHREN-9-YL ACETATEUNII-US5FT8N1TO3-06-00-05691 (Beilstein Handbook Reference)(10-hydroxy-9-phenanthryl) acetate9,10-PHENANTHRENEDIOL, 9-ACETATE
Database identifiers
- CAS
39559-42-7- PubChem CID
- 101353
- DTXSID
DTXSID60192672- UNII
- US5FT8N1TO
- Nikkaji
- J49.998F
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 341
Physicochemical properties
- Melting point
- 170 °C · 170 °C(Solv: acetic acid (64-19-7))
- Boiling point
- 452.9 · 452.9±28.0 °C(Predicted)
- Density
- 1.302 · 1.302±0.06 g/cm3(Predicted)
- pka
- 8.87 · 8.87±0.30(Predicted)
- FDA UNII
- 5 FT8N1TO · US5FT8N1TO
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Compound notes
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