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Molecule
4-Bromo-3-Methylbenzamide
CAS: 170229-98-8 · C8H8BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 170229-98-8
- Molecular Formula
- C8H8BrNO
- Molecular Mass
- 214.06 g/mol
Identifiers
CAS Registry Number
170229-98-8
SMILES
Cc1cc(C(N)=O)ccc1Br
InChI Key
ZPFPOZMNEKPBIF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrNO/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H2,10,11)
Names and Synonyms
- 4-Bromo-3-Methylbenzamide Systematic Name
- Benzamide, 4-bromo-3-methyl- Synonym
- 4-Bromo-3-methylbenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.06 g/mol | CAS Common Chemistry |
| 214.06199999999998 g/mol | RDKit | |
| 214.062 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(Br)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrNO/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZPFPOZMNEKPBIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-3-methylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.85642 | RDKit |
| 1.8564 | RDKit | |
| 1.86 | chempirical lib | |
| Molar Refractivity | 47.39690000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 212.978925976 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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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.
External Resources
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MW = 214.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BrNO.
