chempirical

Anthranil

C7H5NOCAS 271-58-9119.12 g/mol

Open in Covalent MOL file
NO

Properties

Molecular formula
C7H5NO
Molar mass
119.12 g/mol
Exact mass
119.0371 Da
Melting point
below −18 °C
Boiling point
215 °C
logP
1.83Crippen estimate
Polar surface area
26.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
271-58-9
SMILES
c1ccc2nocc2c1
InChIKey
FZKCAHQKNJXICB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H

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Names and synonyms

3 names
  • 2,1-Benzisoxazole
  • NSC 99331
  • Benz[a]isoxazole

Work with Anthranil

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,1,3-Benzoxadiazole273-09-643 % similar Acridine260-94-640 % similar Quinazoline253-82-739 % similar Quinoline91-22-538 % similar 2,2′-Biquinoline119-91-537 % similar Phenazine92-82-036 % similar Acridine monohydrochloride17784-47-336 % similar Naphthalene91-20-335 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Phenyl isocyanate103-71-9 Benzisoxazole271-95-4 Benzoxazole273-53-0 2-Hydroxybenzonitrile611-20-1 4-Cyanophenol767-00-0 3-Cyanophenol873-62-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia