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Molecule
(2-Chlorophenyl)Acetic Acid
CAS: 2444-36-2 · C8H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2444-36-2
- Molecular Formula
- C8H7ClO2
- Molecular Mass
- 170.60 g/mol
Identifiers
CAS Registry Number
2444-36-2
SMILES
O=C(O)Cc1ccccc1Cl
InChI Key
IUJAAIZKRJJZGQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
Names and Synonyms
- (2-Chlorophenyl)Acetic Acid Synonym
- Benzeneacetic acid, 2-chloro- Synonym
- Acetic acid, (o-chlorophenyl)- Synonym
- 2-Chlorobenzeneacetic acid Synonym
- (2-Chlorophenyl)acetic acid Synonym
- (o-Chlorophenyl)acetic acid Synonym
- 2-(o-Chlorophenyl)ethanoic acid Synonym
- NSC 4613 Synonym
- o-Chlorobenzeneacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.60 g/mol | CAS Common Chemistry |
| 170.59499999999997 g/mol | RDKit | |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IUJAAIZKRJJZGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | (2-Chlorophenyl)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9671 | RDKit |
| Molar Refractivity | 42.791800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.013457144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
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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 = 170.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
