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2-Chloro-4-Fluorobenzeneacetic Acid
CAS: 177985-32-9 | C8H6ClFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
177985-32-9
Molecular Formula:
C8H6ClFO2
Molecular Mass:
188.58 g/mol
Names and Synonyms:
2-Chloro-4-Fluorobenzeneacetic Acid
Benzeneacetic acid, 2-chloro-4-fluoro-
2-Chloro-4-fluorobenzeneacetic acid
2-Chloro-4-fluorophenylacetic acid
2-(2-Chloro-4-fluorophenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(F)cc1Cl
InChI:
InChI=1S/C8H6ClFO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
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 | 188.58 g/mol | CAS Common Chemistry |
| 188.58499999999998 g/mol | RDKit | |
| 188.004035332 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(F)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClFO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CDUSPKFHAVQVRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-fluorobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.1062000000000003 | RDKit |
| Molar Refractivity | 42.749800000000015 | RDKit |
