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Molecule
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
Identifiers
CAS Registry Number
18181-80-1
SMILES
CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1
InChI Key
FOANIXZHAMJWOI-UHFFFAOYSA-N
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
Names and Synonyms
- Bromopropylate Synonym
- Benzeneacetic acid, 4-bromo-α-(4-bromophenyl)-α-hydroxy-, 1-methylethyl ester Synonym
- Benzilic acid, 4,4′-dibromo-, isopropyl ester Synonym
- Geigy 19851 Synonym
- Isopropyl 4,4′-dibromobenzilate Synonym
- GS 19851 Synonym
- Bromopropylate Synonym
- Neoron (pesticide) Synonym
- Isopropyl dibromobenzilate Synonym
- Acarol Synonym
- Phenisobromolate Synonym
- Folbex VA Synonym
- Akpin Synonym
- Neoron Synonym
- Nanocron Synonym
- Akpinol Synonym
- Isopropyl bis(4-bromophenyl)glycolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.12 g/mol | CAS Common Chemistry |
| 428.12000000000006 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 |
| 4.3991 | RDKit | |
| 4.59 | chempirical lib | |
| Molar Refractivity | 92.51080000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 425.94661857200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 428.12 g/mol. Edit any field — others recompute live.
