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Molecule
1,2-Benzenediol, 4-(2-Aminoethyl)-, Hydrobromide (1:1)
CAS: 645-31-8 · C8H12BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 645-31-8
- Molecular Formula
- C8H12BrNO2
- Molecular Mass
- 234.09 g/mol
Identifiers
CAS Registry Number
645-31-8
SMILES
Br.NCCc1ccc(O)c(O)c1
InChI Key
SGRSNYSOAPBTJP-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2.BrH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H
Names and Synonyms
- 1,2-Benzenediol, 4-(2-Aminoethyl)-, Hydrobromide (1:1) Synonym
- 1,2-Benzenediol, 4-(2-aminoethyl)-, hydrobromide (1:1) Synonym
- Pyrocatechol, 4-(2-aminoethyl)-, hydrobromide Synonym
- 1,2-Benzenediol, 4-(2-aminoethyl)-, hydrobromide Synonym
- Dopamine hydrobromide Synonym
- 3-Hydroxytyramine hydrobromide Synonym
- 3,4-Dihydroxy-phenethylamine hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.09 g/mol | CAS Common Chemistry |
| 234.09300000000002 g/mol | RDKit | |
| 234.093 g/mol | RDKit | |
| Canonical SMILES | Br.OC1=CC=C(C=C1O)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2.BrH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SGRSNYSOAPBTJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | 1,2-Benzenediol, 4-(2-aminoethyl)-, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 1.1769 | RDKit |
| Molar Refractivity | 52.852000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 233.005140724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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40
20
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| Shift (ppm) | DEPT | Assignment |
|---|
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 = 234.09 g/mol. Edit any field — others recompute live.
