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Bromopropylate
CAS: 18181-80-1 | C17H16Br2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18181-80-1
Molecular Formula:
C17H16Br2O3
Molecular Mass:
428.12 g/mol
Names and Synonyms:
Bromopropylate
Benzeneacetic acid, 4-bromo-α-(4-bromophenyl)-α-hydroxy-, 1-methylethyl ester
Benzilic acid, 4,4′-dibromo-, isopropyl ester
Geigy 19851
Isopropyl 4,4′-dibromobenzilate
GS 19851
Bromopropylate
Neoron (pesticide)
Isopropyl dibromobenzilate
Acarol
Phenisobromolate
Folbex VA
Akpin
Neoron
Nanocron
Akpinol
Isopropyl bis(4-bromophenyl)glycolate
Identifiers:
SMILES:
CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1
InChI:
InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
Key Properties
Melting Point
77 °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 | 428.12 g/mol | CAS Common Chemistry |
| 428.12000000000006 g/mol | RDKit | |
| 425.94661857200003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromopropylate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)C(O)(C1=CC=C(Br)C=C1)C2=CC=C(Br)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FOANIXZHAMJWOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | Bromopropylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 4.3991000000000025 | RDKit |
| Molar Refractivity | 92.51080000000002 | RDKit |
