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Molecule
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
Identifiers
CAS Registry Number
1642-81-5
SMILES
O=C(O)c1ccc(CCl)cc1
InChI Key
OITNBJHJJGMFBN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
Names and Synonyms
- 4-(Chloromethyl)Benzoic Acid Systematic Name
- Benzoic acid, 4-(chloromethyl)- Synonym
- p-Toluic acid, α-chloro- Synonym
- 4-(Chloromethyl)benzoic acid Synonym
- p-(Chloromethyl)benzoic acid Synonym
- α-Chloro-p-toluic acid Synonym
- NSC 123935 Synonym
- 4-(Chloromethyl)benzenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.60 g/mol | CAS Common Chemistry |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| 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 |
| 2.1236 | RDKit | |
| Molar Refractivity | 42.958300000000015 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
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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.
