1-Phenylazo-2-anthrol
Basic information
- CAS
36368-30-6- Standard SMILES
Oc1ccc2cc3ccccc3cc2c1N=Nc1ccccc1- InChIKey
NKHIVBNTVULCLK-UHFFFAOYSA-N- Molecular formula
- C20H14N2O
- Average molar mass
- 298.3 g/mol
- Monoisotopic mass
- 298.11061307
Names & identifiers
- Preferred name
- 1-Phenylazo-2-anthrol
- IUPAC
- 1-phenyldiazenylanthracen-2-ol
- English name
- 1-(Phenylazo)-2-anthrol
- Molecular formula
- C20H14N2O
- Molecular weight
- 298.34
Names & synonyms
1-Phenylazo-2-anthrolBenzeneazo-2-anthrolBRN 18232732-ANTHROL, 1-(PHENYLAZO)-36368-30-64-16-00-00256 (Beilstein Handbook Reference)1-(Phenylazo)-2-anthrol
Database identifiers
- CAS
36368-30-6- PubChem CID
- 37429
- Nikkaji
- J33.862A、J660.500A
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 45 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Boiling point
- 439.76 °C · 439.76°C (rough estimate)
- Density
- 1.1743 · 1.1743 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- pka
- 12.815 · 12.815±0.50(predicted)
- Toxicity
- 80 mg/kg · TDLo mp-mus: 80 mg/kg BJCAAI 17,127,63
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- TDLo mp-mus: 80 mg/kg BJCAAI 17,127,63
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Compound notes
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