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Molecule
3-Bromobenzoic Acid Hydrazide
CAS: 39115-96-3 · C7H7BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39115-96-3
- Molecular Formula
- C7H7BrN2O
- Molecular Mass
- 215.05 g/mol
Identifiers
CAS Registry Number
39115-96-3
SMILES
NN=C(O)c1cccc(Br)c1
InChI Key
BNAQRAZIPAHWAR-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
Names and Synonyms
- 3-Bromobenzoic Acid Hydrazide Synonym
- Benzoic acid, 3-bromo-, hydrazide Synonym
- Benzoic acid, m-bromo-, hydrazide Synonym
- m-Bromobenzoic acid hydrazide Synonym
- 3-Bromobenzhydrazide Synonym
- m-Bromobenzohydrazide Synonym
- m-Bromobenzoic hydrazide Synonym
- 3-Bromobenzoic acid hydrazide Synonym
- (m-Bromobenzoyl)hydrazine Synonym
- (3-Bromobenzoyl)hydrazine Synonym
- 3-Bromobenzohydrazide Synonym
- 3-Bromobenzoic hydrazide Synonym
- 3-Bromobenzoyl hydrazide Synonym
- 5-Bromobenzohydrazide Synonym
- m-Bromobenzoylhydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.05 g/mol | CAS Common Chemistry |
| 215.04999999999995 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 213.974174944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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.
External Resources
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MW = 215.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrN2O.
