12-Methylbenz(a)anthracene-7-carboxaldehyde
Basic information
- CAS
13345-61-4- Standard SMILES
Cc1c2ccccc2c(C=O)c2ccc3ccccc3c12- InChIKey
YSPPOTFPQWTIAE-UHFFFAOYSA-N- Molecular formula
- C20H14O
- Average molar mass
- 270.3 g/mol
- Monoisotopic mass
- 270.10446507
Names & identifiers
- Preferred name
- 12-Methylbenz(a)anthracene-7-carboxaldehyde
- IUPAC
- 12-methylbenzo[a]anthracene-7-carbaldehyde
- English name
- 7-Formyl-12-methylbenz(a)anthracene
- Molecular formula
- C20H14O
- Molecular weight
- 270.32
Names & synonyms
12-Methylbenz(a)anthracene-7-carboxaldehydeCCRIS 9013BRN 2460922UNII-DIP3B0K50NBENZ(a)ANTHRACENE-7-CARBOXALDEHYDE, 12-METHYL-DIP3B0K50N12-methylbenzo[a]anthracene-7-carbaldehydeJ54.851KDTXSID80158119Benz[a]anthracene-7-carboxaldehyde, 12-methyl-3-07-00-02816 (Beilstein Handbook Reference)12-METHYL-7-TETRAPHENECARBALDEHYDE
Show more names
12-Methylbenz[a]anthracene-7-carboxaldehyde12-METHYLBENZO(A)ANTHRACENE-7-CARBALDEHYDERefChem:78251DTXCID0080610YSPPOTFPQWTIAE-UHFFFAOYSA-N13345-61-47-Formyl-12-methylbenz(a)anthracene12-Methylbenz[a]anthracene-7-carbaldehyde
Database identifiers
- CAS
13345-61-4- PubChem CID
- 25894
- DTXSID
DTXSID80158119- UNII
- DIP3B0K50N
- Nikkaji
- J54.851K
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 389
Physicochemical properties
- Boiling point
- 373.44 °C · 373.44°C (rough estimate)
- Density
- 1.0717 · 1.0717 (rough estimate)
- refractive index
- 1.67 · 1.6700 (estimate)
- FDA UNII
- 3 B0K50N · DIP3B0K50N
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Related reactions
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Compound notes
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