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Molecule
1,2,4-Benzenetriol, 5-(2-Aminoethyl)-, Hydrobromide (1:1)
CAS: 636-00-0 · C8H12BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 636-00-0
- Molecular Formula
- C8H12BrNO3
- Molecular Mass
- 250.09 g/mol
Identifiers
CAS Registry Number
636-00-0
SMILES
Br.NCCc1cc(O)c(O)cc1O
InChI Key
MLACDGUOKDOLGC-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO3.BrH/c9-2-1-5-3-7(11)8(12)4-6(5)10;/h3-4,10-12H,1-2,9H2;1H
Names and Synonyms
- 1,2,4-Benzenetriol, 5-(2-Aminoethyl)-, Hydrobromide (1:1) Systematic Name
- 2-(2,4,5-Trihydroxyphenyl)ethylamine hydrobromide Synonym
- 1,2,4-Benzenetriol, 5-(2-aminoethyl)-, hydrobromide (1:1) Synonym
- 1,2,4-Benzenetriol, 5-(2-aminoethyl)-, hydrobromide Synonym
- 6-Hydroxydopamine hydrobromide Synonym
- 6-Hydroxydopamine hydrogen bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.09 g/mol | CAS Common Chemistry |
| 250.092 g/mol | RDKit | |
| Canonical SMILES | Br.OC=1C=C(O)C(=CC1O)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO3.BrH/c9-2-1-5-3-7(11)8(12)4-6(5)10;/h3-4,10-12H,1-2,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MLACDGUOKDOLGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,4-Benzenetriol, 5-(2-aminoethyl)-, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.71000000000001 Ų | RDKit |
| 86.71 Ų | RDKit | |
| LogP | 0.8824999999999998 | RDKit |
| 0.8825 | RDKit | |
| Molar Refractivity | 54.516800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 249.000055344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
|---|
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 = 250.09 g/mol. Edit any field — others recompute live.
