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Molecule
1,2-Benzenediol, 4-(Aminomethyl)-, Hydrobromide (1:1)
CAS: 16290-26-9 · C7H10BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16290-26-9
- Molecular Formula
- C7H10BrNO2
- Molecular Mass
- 220.07 g/mol
Identifiers
CAS Registry Number
16290-26-9
SMILES
Br.NCc1ccc(O)c(O)c1
InChI Key
BVFZTXFCZAXSHN-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2.BrH/c8-4-5-1-2-6(9)7(10)3-5;/h1-3,9-10H,4,8H2;1H
Names and Synonyms
- 1,2-Benzenediol, 4-(Aminomethyl)-, Hydrobromide (1:1) Synonym
- 1,2-Benzenediol, 4-(aminomethyl)-, hydrobromide (1:1) Synonym
- Pyrocatechol, 4-(aminomethyl)-, hydrobromide Synonym
- 1,2-Benzenediol, 4-(aminomethyl)-, hydrobromide Synonym
- 3,4-Dihydroxybenzylamine hydrobromide Synonym
- 4-(Aminomethyl)catechol hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.07 g/mol | CAS Common Chemistry |
| 220.06600000000003 g/mol | RDKit | |
| 220.066 g/mol | RDKit | |
| Canonical SMILES | Br.OC1=CC=C(C=C1O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2.BrH/c8-4-5-1-2-6(9)7(10)3-5;/h1-3,9-10H,4,8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BVFZTXFCZAXSHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Benzenediol, 4-(aminomethyl)-, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 1.1343999999999999 | RDKit |
| 1.1344 | RDKit | |
| Molar Refractivity | 47.98500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 218.98949066 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 220.07 g/mol. Edit any field — others recompute live.
