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Molecule
Chloramben
CAS: 133-90-4 · C7H5Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133-90-4
- Molecular Formula
- C7H5Cl2NO2
- Molecular Mass
- 206.03 g/mol
Identifiers
CAS Registry Number
133-90-4
SMILES
Nc1cc(Cl)cc(C(=O)O)c1Cl
InChI Key
HSSBORCLYSCBJR-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)
Names and Synonyms
- Chloramben Synonym
- Benzoic acid, 3-amino-2,5-dichloro- Synonym
- 3-Amino-2,5-dichlorobenzoic acid Synonym
- Ambiben Synonym
- Amibin Synonym
- Amoben Synonym
- Amiben Synonym
- Chloramben Synonym
- 2,5-Dichloro-3-aminobenzoic acid Synonym
- Vegiben Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 312 °C | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloramben | CAS Common Chemistry |
| Molecular Mass | 206.03 g/mol | CAS Common Chemistry |
| 206.028 g/mol | RDKit | |
| 206.022 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=C(Cl)C=C(N)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HSSBORCLYSCBJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-201 °C | CAS Common Chemistry |
| Name | Chloramben | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 2.2738 | RDKit |
| Molar Refractivity | 47.8337 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.96973376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 206.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl2NO2.
