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3-Hydrazinobenzoic Acid
CAS: 38235-71-1 | C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38235-71-1
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.153 g/mol
Names and Synonyms:
3-Hydrazinobenzoic Acid
Benzoic acid, 3-hydrazinyl-
Benzoic acid, 3-hydrazino-
Benzoic acid, m-hydrazino-
3-Hydrazinylbenzoic acid
m-Hydrazinobenzoic acid
(3-Carboxyphenyl)hydrazine
(m-Carboxyphenyl)hydrazine
3-Hydrazinobenzoic acid
Identifiers:
SMILES:
NNc1cccc(C(=O)O)c1
InChI:
InChI=1S/C7H8N2O2/c8-9-6-3-1-2-5(4-6)7(10)11/h1-4,9H,8H2,(H,10,11)
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 |
|---|
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.153 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.058577496 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 75.35 Ų | RDKit |
| Physical Properties | LogP | 0.6704000000000001 | RDKit |
| molecular_mass | 152.15 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)C=1C=CC=C(C1)NN | Legacy Database | |
| cas-inchi | InChI=1S/C7H8N2O2/c8-9-6-3-1-2-5(4-6)7(10)11/h1-4,9H,8H2,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=VBYDSMBICNUTKN-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-Hydrazinobenzoic acid | Legacy Database | |
| Molar | Molar Refractivity | 41.211400000000005 | RDKit |
