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Chlorobenzilate
CAS: 510-15-6 | C16H14Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
510-15-6
Molecular Formula:
C16H14Cl2O3
Molecular Mass:
325.19 g/mol
Names and Synonyms:
Chlorobenzilate
Benzeneacetic acid, 4-chloro-α-(4-chlorophenyl)-α-hydroxy-, ethyl ester
Benzilic acid, 4,4′-dichloro-, ethyl ester
Akar 338
G 338
Geigy 338
G 23992
Chlorbenzilat
Chlorobenzilate
4,4′-Dichlorobenzilic acid ethyl ester
Ethyl 4,4′-dichlorobenzilate
Ethyl-2-hydroxy-2,2-bis(4-chlorophenyl)acetate
Akar
Acaraben
Benzilan
Chlorbenzylate
Folbex
Acar
ECB
NSC 404460
Identifiers:
SMILES:
CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI:
InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3
Key Properties
Boiling Point
146-148 °C @ Press: 0.04 Torr
CAS Common Chemistry
Melting Point
36-37.5 °C
CAS Common Chemistry
Density
1.28 g/cm³
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 | 325.19 g/mol | CAS Common Chemistry |
| 325.19100000000003 g/mol | RDKit | |
| 324.03199966799997 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.28 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorobenzilate | CAS Common Chemistry |
| Boiling Point | 146-148 °C @ Press: 0.04 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RAPBNVDSDCTNRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36-37.5 °C | CAS Common Chemistry |
| Name | Chlorobenzilate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.7924000000000024 | RDKit |
| Molar Refractivity | 82.53580000000002 | RDKit |
