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3-Bromobenzoic Acid Hydrazide
CAS: 39115-96-3 | C7H7BrN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39115-96-3
Molecular Formula:
C7H7BrN2O
Molecular Mass:
215.05 g/mol
Names and Synonyms:
3-Bromobenzoic Acid Hydrazide
Benzoic acid, 3-bromo-, hydrazide
Benzoic acid, m-bromo-, hydrazide
m-Bromobenzoic acid hydrazide
3-Bromobenzhydrazide
m-Bromobenzohydrazide
m-Bromobenzoic hydrazide
3-Bromobenzoic acid hydrazide
(m-Bromobenzoyl)hydrazine
(3-Bromobenzoyl)hydrazine
3-Bromobenzohydrazide
3-Bromobenzoic hydrazide
3-Bromobenzoyl hydrazide
5-Bromobenzohydrazide
m-Bromobenzoylhydrazide
Identifiers:
SMILES:
NN=C(O)c1cccc(Br)c1
InChI:
InChI=1S/C7H7BrN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
Key Properties
Melting Point
157-159 °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 |
|---|
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 | 215.05 g/mol | CAS Common Chemistry |
| 215.04999999999995 g/mol | RDKit | |
| 213.974174944 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BNAQRAZIPAHWAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-159 °C | CAS Common Chemistry |
| Name | 3-Bromobenzoic acid hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 1.6274 | RDKit |
| Molar Refractivity | 47.49520000000001 | RDKit |
