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Molecule
Phthalamide
CAS: 88-96-0 · C8H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88-96-0
- Molecular Formula
- C8H8N2O2
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
88-96-0
SMILES
N=C(O)c1ccccc1C(=N)O
InChI Key
NAYYNDKKHOIIOD-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
Names and Synonyms
- Phthalamide Common Name
- 1,2-Benzenedicarboxamide Synonym
- Phthalamide Synonym
- Phthaldiamide Synonym
- Phthalic acid diamide Synonym
- o-Carbamoylbenzamide Synonym
- NSC 5512 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.164 g/mol | RDKit | |
| Boiling Point | 233 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C=1C=CC=CC1C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NAYYNDKKHOIIOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228 °C (decomp) | CAS Common Chemistry |
| Name | Phthalamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.16000000000001 Ų | RDKit |
| 88.16 Ų | RDKit | |
| LogP | 1.45334 | RDKit |
| 1.4533 | RDKit | |
| Molar Refractivity | 45.357000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O2.
