ISOCYANIC ACID, BENZ(a)ANTHRACEN-7-YL ESTER

HCID 44264

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Basic information

CAS: 63018-56-4
Standard SMILES: O=C=Nc1c2ccccc2cc2c1ccc1ccccc12
InChIKey: BRJLEUWFODMJNL-UHFFFAOYSA-N
Molecular formula: C19H11NO
Average molar mass: 269.3 g/mol
Monoisotopic mass: 269.08406397

Names & identifiers

Preferred name: ISOCYANIC ACID, BENZ(a)ANTHRACEN-7-YL ESTER
IUPAC: 7-isocyanatobenzo[a]anthracene
English name: Benz[a]anthracen-7-yl isocyanate
Molecular formula: C19H11NO
Molecular weight: 269.3

Names & synonyms

ISOCYANIC ACID, BENZ(a)ANTHRACEN-7-YL ESTER63018-56-4BRN 33310107-isocyanatotetraphene1,2-Benzanthryl-10-isocyanateBenz[a]anthracen-7-yl isocyanateDTXSID20212244DB-318627Benz[a]anthracene, 7-isocyanato-

Database identifiers

CAS: 63018-56-4
PubChem CID: 44264
DTXSID: DTXSID20212244
Nikkaji: J68.768E

Properties

Computed structural properties

XLogP: 6.5
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 21
Formal charge: 0
Complexity: 427

Physicochemical properties

Boiling point: 412.44 °C · 412.44°C (rough estimate)
Density: 1.1581 · 1.1581 (rough estimate)
refractive index: 1.5 · 1.5000 (estimate)

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Compound notes

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