Back to Search
Molecule
Methyl 2-Amino-4-Chlorobenzoate
CAS: 5900-58-3 · C8H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5900-58-3
- Molecular Formula
- C8H8ClNO2
- Molecular Mass
- 185.61 g/mol
Identifiers
CAS Registry Number
5900-58-3
SMILES
COC(=O)c1ccc(Cl)cc1N
InChI Key
YPSSCICDVDOEAI-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
Names and Synonyms
- Methyl 2-Amino-4-Chlorobenzoate Synonym
- Benzoic acid, 2-amino-4-chloro-, methyl ester Synonym
- Anthranilic acid, 4-chloro-, methyl ester Synonym
- Methyl 4-chloroanthranilate Synonym
- Methyl 2-amino-4-chlorobenzoate Synonym
- 4-Chloroanthranilic acid methyl ester Synonym
- 2-Methoxycarbonyl-5-chloroaniline Synonym
- 2-Amino-4-chlorobenzoic acid methyl ester Synonym
- NSC 400871 Synonym
- Methyl 4-chloro-2-aminobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.61 g/mol | CAS Common Chemistry |
| 185.60999999999999 g/mol | RDKit | |
| 185.607 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CC=C(Cl)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPSSCICDVDOEAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-66 °C | CAS Common Chemistry |
| Name | Methyl 2-amino-4-chlorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.7087999999999999 | RDKit |
| 1.7088 | RDKit | |
| Molar Refractivity | 47.20390000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 185.024356176 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
Convert
Quick conversion
MW = 185.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8ClNO2.
2-Amino-5-Chloro-3-Methylbenzoic Acid
CAS 20776-67-4
3-Pyridinecarboxylic acid, 6-chloro-, ethyl ester
CAS 49608-01-7
Methyl 2-Amino-5-Chlorobenzoate
CAS 5202-89-1
(Αs)-Α-Amino-2-Chlorobenzeneacetic Acid
CAS 141315-50-6
1-(Chloromethyl)-2-Methyl-3-Nitrobenzene
CAS 60468-54-4
Α-Amino-4-Chlorobenzeneacetic Acid
CAS 6212-33-5
