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Molecule
3-Amino-4-Chlorobenzoic Acid
CAS: 2840-28-0 · C7H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2840-28-0
- Molecular Formula
- C7H6ClNO2
- Molecular Mass
- 171.58 g/mol
Identifiers
CAS Registry Number
2840-28-0
SMILES
Nc1cc(C(=O)O)ccc1Cl
InChI Key
DMGFVJVLVZOSOE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
Names and Synonyms
- 3-Amino-4-Chlorobenzoic Acid Systematic Name
- Benzoic acid, 3-amino-4-chloro- Synonym
- 3-Amino-4-chlorobenzoic acid Synonym
- 4-Chloro-3-aminobenzoic acid Synonym
- NSC 211572 Synonym
- 4-Chloro-5-aminobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.58 g/mol | CAS Common Chemistry |
| 171.58299999999997 g/mol | RDKit | |
| 171.583 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(Cl)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DMGFVJVLVZOSOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214 °C | CAS Common Chemistry |
| Name | 3-Amino-4-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.
