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3-Bromo-2-(Bromomethyl)Propanoic Acid
CAS: 41459-42-1 | C4H6Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41459-42-1
Molecular Formula:
C4H6Br2O2
Molecular Mass:
245.90 g/mol
Names and Synonyms:
3-Bromo-2-(Bromomethyl)Propanoic Acid
Propanoic acid, 3-bromo-2-(bromomethyl)-
3-Bromo-2-(bromomethyl)propanoic acid
β,β′-Dibromoisobutyric acid
3-Bromo-2-(bromomethyl)propionic acid
2,2-Bis(bromomethyl)acetic acid
NSC 259720
Identifiers:
SMILES:
O=C(O)C(CBr)CBr
InChI:
InChI=1S/C4H6Br2O2/c5-1-3(2-6)4(7)8/h3H,1-2H2,(H,7,8)
Key Properties
Melting Point
100-102 °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 | 245.90 g/mol | CAS Common Chemistry |
| 245.898 g/mol | RDKit | |
| 243.873453632 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 | RDKit |
