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4-Bromobenzoic Acid Hydrazide
CAS: 5933-32-4 | C7H7BrN2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5933-32-4
Molecular Formula:
C7H7BrN2O
Molecular Mass:
215.05 g/mol
Names and Synonyms:
4-Bromobenzoic Acid Hydrazide
Benzoic acid, 4-bromo-, hydrazide
Benzoic acid, p-bromo-, hydrazide
p-Bromobenzoic acid hydrazide
4-Bromobenzhydrazide
p-Bromobenzohydrazide
4-Bromobenzohydrazide
4-Bromobenzoic acid hydrazide
(4-Bromobenzoyl)hydrazine
p-Bromobenzoic hydrazide
(p-Bromobenzoyl)hydrazine
4-Bromobenzenecarboxylic acid hydrazide
p-Bromobenzhydrazide
4-Bromobenzoyl hydrazide
NSC 60114
INHd 16
4-Bromobenzoic hydrazide
Identifiers:
SMILES:
NNC(=O)c1ccc(Br)cc1
InChI:
InChI=1S/C7H7BrN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
Key Properties
Melting Point
165-167 °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 |
| 215.04999999999998 g/mol | RDKit | |
| 213.974174944 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UYIMBYKIIMYFPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-167 °C | CAS Common Chemistry |
| Name | 4-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 | 55.12 Ų | RDKit |
| LogP | 1.0525999999999998 | RDKit |
| Molar Refractivity | 45.79560000000001 | RDKit |
