4,5-Dimethylphenanthrene
Basic information
- CAS
107010-71-9- Standard SMILES
Cc1cccc2ccc3cccc(C)c3c12- InChIKey
GWWHAAHVHHLOQW-UHFFFAOYSA-N- Molecular formula
- C16H14
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.10955045
Names & identifiers
- Preferred name
- 4,5-Dimethylphenanthrene
- IUPAC
- 4,5-dimethylphenanthrene
- English name
- 4,5-Dimethylphenanthrene
- Molecular formula
- C16H14
- Molecular weight
- 206.28
Names & synonyms
4,5-DimethylphenanthrenePhenanthrene, 4,5-dimethyl-930GV12H6DNSC 408559NSC-408559UNII-930GV12H6DDTXSID20190199RefChem:96542DTXCID80112690Phenanthrene, 4,5-dimethyl-(8CI)Phenanthrene, 4,5-dimethyl-(8CI)(9CI)GWWHAAHVHHLOQW-UHFFFAOYSA-N
Show more names
InChI=1/C16H14/c1-11-5-3-7-13-9-10-14-8-4-6-12(2)16(14)15(11)13/h3-10H,1-2H3674-69-94,5-Dimethyl phenanthreneNSC408559Phenanthrene, 4,5-dimethyl- (8CI)(9CI)4,5-dimethylphenanthrene,SCHEMBL4647758107010-71-9
Database identifiers
- CAS
107010-71-9、3674-69-9- PubChem CID
- 77245
- DTXSID
DTXSID20190199- UNII
- 930GV12H6D
- Nikkaji
- J43.403E
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 218
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 100.48 °C · 100.48°C (estimate)
- Boiling point
- 370.14 °C · 370.14°C (rough estimate)
- Density
- 1.0426 · 1.0426 (estimate)
- refractive index
- 1.6582 · 1.6582 (estimate)
- FDA UNII
- 930 GV12H6D · 930GV12H6D
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Compound notes
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