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4-(Chloromethyl)Benzoic Acid
CAS: 1642-81-5 | C8H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1642-81-5
Molecular Formula:
C8H7ClO2
Molecular Mass:
170.60 g/mol
Names and Synonyms:
4-(Chloromethyl)Benzoic Acid
Benzoic acid, 4-(chloromethyl)-
p-Toluic acid, α-chloro-
4-(Chloromethyl)benzoic acid
p-(Chloromethyl)benzoic acid
α-Chloro-p-toluic acid
NSC 123935
4-(Chloromethyl)benzenecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc(CCl)cc1
InChI:
InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
Key Properties
Boiling Point
201-203 °C
CAS Common Chemistry
Melting Point
196 °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 |
| 170.595 g/mol | RDKit | |
| 170.013457144 g/mol | RDKit | |
| Boiling Point | 201-203 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OITNBJHJJGMFBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 4-(Chloromethyl)benzoic 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 | 2.1235999999999997 | RDKit |
| Molar Refractivity | 42.958300000000015 | RDKit |
