3-Phenyl-2,1-benzisoxazole-5-carbaldehyde

C14H9NO2CAS 94752-06-4223.23 g/mol

Open in Covalent MOL file
NOO
Aldehyde

Properties

Molecular formula
C14H9NO2
Molar mass
223.23 g/mol
Exact mass
223.0633 Da
logP
3.31Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
94752-06-4
SMILES
C1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C=O
InChIKey
HBKIUYNVKNTXMD-UHFFFAOYSA-N
InChI
InChI=1S/C14H9NO2/c16-9-10-6-7-13-12(8-10)14(17-15-13)11-4-2-1-3-5-11/h1-9H
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.98 (s, 1H), 8.34 (d, J = 1.6 Hz, 1H), 8.07 (dd, J = 7.7, 1.6 Hz, 1H), 7.83 (d, J = 7.7 Hz, 1H), 7.73 (dd, J = 7.7, 1.6 Hz, 2H), 7.56 (m, J = 7.7 Hz, 2H), 7.46 (m, J = 7.7, 1.6 Hz, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 192.1, 170.3, 161.5, 141.4, 134.3, 129.7, 129.6, 128.9, 127.4, 127.3, 121.5, 114.5.
[M + H]+
[M + H]+ Calcd for C14H10NO2 224.0706
[M + Na]+
[M + Na]+ Calcd for C14H9NNaO2 246.0525
[M − H]−
[M − H]− Calcd for C14H8NO2 222.0561
Elemental analysis
Anal. Calcd for C14H9NO2: C, 75.33; H, 4.06; N, 6.27.

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Names and synonyms

1 name
  • 3-Phenyl-2,1-benzoxazole-5-carbaldehyde

Work with 3-Phenyl-2,1-benzisoxazole-5-carbaldehyde

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(4-Chlorophenyl)-2,1-benzisoxazole-5-carbaldehyde328272-55-573 % similar 3-(4-Methylphenyl)-2,1-benzisoxazole-5-carbaldehyde328547-38-273 % similar 5-Chloro-3-phenyl-2,1-benzisoxazole719-64-257 % similar [1,1′-Biphenyl]-3-carboxaldehyde1204-60-045 % similar [1,1′-Biphenyl]-4-carboxaldehyde3218-36-844 % similar Quinoxaline-6-carbaldehyde130345-50-540 % similar 6-Quinolinecarbaldehyde4113-04-640 % similar 2,1,3-Benzothiadiazole-5-carbaldehyde71605-72-639 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Aminoanthraquinone117-79-3 1-(Naphthalen-1-yl)-2,5-dihydro-1H-pyrrole-2,5-dione3369-39-9 N-Phenylphthalimide520-03-6 Acridine-9-carboxylic acid5336-90-3 4'-Cyano[1,1'-biphenyl]-4-carboxylic acid5728-46-1 9-Nitroanthracene602-60-8 1-Phenylisatin723-89-7 1-Aminoanthraquinone82-45-1

Elsewhere

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