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Chloramben
CAS: 133-90-4 | C7H5Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133-90-4
Molecular Formula:
C7H5Cl2NO2
Molecular Mass:
206.03 g/mol
Names and Synonyms:
Chloramben
Benzoic acid, 3-amino-2,5-dichloro-
3-Amino-2,5-dichlorobenzoic acid
Ambiben
Amibin
Amoben
Amiben
Chloramben
2,5-Dichloro-3-aminobenzoic acid
Vegiben
Identifiers:
SMILES:
Nc1cc(Cl)cc(C(=O)O)c1Cl
InChI:
InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)
Key Properties
Boiling Point
312 °C
CAS Common Chemistry
Melting Point
200-201 °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 | 206.03 g/mol | CAS Common Chemistry |
| 206.028 g/mol | RDKit | |
| 204.96973376 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloramben | CAS Common Chemistry |
| Boiling Point | 312 °C | CAS Common Chemistry |
| 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 |
| LogP | 2.2738 | RDKit |
| Molar Refractivity | 47.8337 | RDKit |
