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Molecule
3-Bromo-2-(Bromomethyl)Propanoic Acid
CAS: 41459-42-1 · C4H6Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41459-42-1
- Molecular Formula
- C4H6Br2O2
- Molecular Mass
- 245.90 g/mol
Identifiers
CAS Registry Number
41459-42-1
SMILES
O=C(O)C(CBr)CBr
InChI Key
QQZJWQCLWOQDQV-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Br2O2/c5-1-3(2-6)4(7)8/h3H,1-2H2,(H,7,8)
Names and Synonyms
- 3-Bromo-2-(Bromomethyl)Propanoic Acid Systematic Name
- Propanoic acid, 3-bromo-2-(bromomethyl)- Synonym
- 3-Bromo-2-(bromomethyl)propanoic acid Synonym
- β,β′-Dibromoisobutyric acid Synonym
- 3-Bromo-2-(bromomethyl)propionic acid Synonym
- 2,2-Bis(bromomethyl)acetic acid Synonym
- NSC 259720 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.90 g/mol | CAS Common Chemistry |
| 245.898 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(CBr)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Br2O2/c5-1-3(2-6)4(7)8/h3H,1-2H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=QQZJWQCLWOQDQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C | CAS Common Chemistry |
| Name | 3-Bromo-2-(bromomethyl)propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.477 | RDKit |
| Molar Refractivity | 38.71380000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 243.873453632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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.
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MW = 245.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Br2O2.
