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(3-Chlorophenyl)Acetic Acid
CAS: 1878-65-5 | C8H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1878-65-5
Molecular Formula:
C8H7ClO2
Molecular Mass:
170.60 g/mol
Names and Synonyms:
(3-Chlorophenyl)Acetic Acid
Benzeneacetic acid, 3-chloro-
Acetic acid, (m-chlorophenyl)-
3-Chlorobenzeneacetic acid
(m-Chlorophenyl)acetic acid
2-(3-Chlorophenyl)acetic acid
NSC 87556
(3-Chlorophenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1cccc(Cl)c1
InChI:
InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
Key Properties
Melting Point
78-79.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.60 g/mol | CAS Common Chemistry |
| 170.59499999999997 g/mol | RDKit | |
| 170.013457144 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WFPMUFXQDKMVCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79.5 °C | CAS Common Chemistry |
| Name | (3-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 | RDKit |
