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Molecule
3-Amino-4-Bromophenol
CAS: 100367-37-1 · C6H6BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100367-37-1
- Molecular Formula
- C6H6BrNO
- Molecular Mass
- 188.02 g/mol
Identifiers
CAS Registry Number
100367-37-1
SMILES
Nc1cc(O)ccc1Br
InChI Key
JJNOHJJIVAVDLP-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BrNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2
Names and Synonyms
- 3-Amino-4-Bromophenol Systematic Name
- Phenol, 3-amino-4-bromo- Synonym
- 3-Amino-4-bromophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.02 g/mol | CAS Common Chemistry |
| 188.02399999999997 g/mol | RDKit | |
| 188.024 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(O)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JJNOHJJIVAVDLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-4-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 | 40.21920000000001 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
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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.
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.
