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Molecule
2-Amino-6-Bromophenol
CAS: 28165-50-6 · C6H6BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28165-50-6
- Molecular Formula
- C6H6BrNO
- Molecular Mass
- 188.02 g/mol
Identifiers
CAS Registry Number
28165-50-6
SMILES
Nc1cccc(Br)c1O
InChI Key
LOBRHADLNRMHOO-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BrNO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,8H2
Names and Synonyms
- 2-Amino-6-Bromophenol Systematic Name
- Phenol, 2-amino-6-bromo- Synonym
- 2-Amino-6-bromophenol Synonym
- 2-Bromo-6-aminophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.02 g/mol | CAS Common Chemistry |
| 188.024 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(N)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrNO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LOBRHADLNRMHOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-6-bromophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.7368999999999999 | RDKit |
| 1.7369 | RDKit | |
| Molar Refractivity | 40.2192 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.963275912 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 |
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200 ppm
180
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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.
External Resources
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MW = 188.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6BrNO.
