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Molecule
Α-Amino-4-Chlorobenzeneacetic Acid
CAS: 6212-33-5 · C8H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6212-33-5
- Molecular Formula
- C8H8ClNO2
- Molecular Mass
- 185.61 g/mol
Identifiers
CAS Registry Number
6212-33-5
SMILES
NC(C(=O)O)c1ccc(Cl)cc1
InChI Key
QGJGBYXRJVIYGA-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
Names and Synonyms
- Α-Amino-4-Chlorobenzeneacetic Acid Synonym
- Benzeneacetic acid, α-amino-4-chloro- Synonym
- Glycine, 2-(p-chlorophenyl)- Synonym
- α-Amino-4-chlorobenzeneacetic acid Synonym
- 2-(4-Chlorophenyl)glycine Synonym
- DL-2-(p-Chlorophenyl)glycine Synonym
- DL-(4-Chlorophenyl)glycine Synonym
- 2-Amino-2-(4-chlorophenyl)acetic acid Synonym
- α-(p-Chlorophenyl)glycine 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(O)C(N)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QGJGBYXRJVIYGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141 °C | CAS Common Chemistry |
| Name | α-Amino-4-chlorobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.4244 | RDKit |
| 1.38 | chempirical lib | |
| Molar Refractivity | 46.01620000000001 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
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8
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4
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 185.61 g/mol. Edit any field — others recompute live.
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