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Molecule
5-Amino-2-Chlorobenzoic Acid
CAS: 89-54-3 · C7H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-54-3
- Molecular Formula
- C7H6ClNO2
- Molecular Mass
- 171.58 g/mol
Identifiers
CAS Registry Number
89-54-3
SMILES
Nc1ccc(Cl)c(C(=O)O)c1
InChI Key
GVCFFVPEOLCYNN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11)
Names and Synonyms
- 5-Amino-2-Chlorobenzoic Acid Synonym
- Benzoic acid, 5-amino-2-chloro- Synonym
- 5-Amino-2-chlorobenzoic acid Synonym
- 3-Amino-6-chlorobenzoic acid Synonym
- NSC 25172 Synonym
- 2-Chloro-5-aminobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.58 g/mol | CAS Common Chemistry |
| 171.58300000000003 g/mol | RDKit | |
| 171.583 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(N)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GVCFFVPEOLCYNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 5-Amino-2-chlorobenzoic acid | 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 | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.6204 | RDKit |
| Molar Refractivity | 42.8237 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.008706112 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
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.
External Resources
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MW = 171.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO2.
