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1,3-Benzenedicarboxamide
CAS: 1740-57-4 | C8H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1740-57-4
Molecular Formula:
C8H8N2O2
Molecular Mass:
164.16 g/mol
Names and Synonyms:
1,3-Benzenedicarboxamide
1,3-Benzenedicarboxamide
m-Phthalamide
Isophthalamide
Isophthalic acid diamide
m-Carbamoylbenzamide
Identifiers:
SMILES:
N=C(O)c1cccc(C(=N)O)c1
InChI:
InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
Key Properties
Melting Point
155 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.164 g/mol | RDKit | |
| 164.058577496 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=CC(=C1)C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QZUPTXGVPYNUIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | 1,3-Benzenedicarboxamide | 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 |
| LogP | 1.45334 | RDKit |
| Molar Refractivity | 45.35700000000001 | RDKit |
