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6-Bromo-Α,Α-Dimethyl-3-Pyridinemethanol
CAS: 477252-29-2 | C8H10BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
477252-29-2
Molecular Formula:
C8H10BrNO
Molecular Mass:
216.08 g/mol
Names and Synonyms:
6-Bromo-Α,Α-Dimethyl-3-Pyridinemethanol
3-Pyridinemethanol, 6-bromo-α,α-dimethyl-
6-Bromo-α,α-dimethyl-3-pyridinemethanol
2-Bromo-5-(1-hydroxy-1-methylethyl)pyridine
2-(6-Bromopyridin-3-yl)propan-2-ol
2-(6-Bromo-3-pyridyl)propan-2-ol
Identifiers:
SMILES:
CC(C)(O)c1ccc(Br)nc1
InChI:
InChI=1S/C8H10BrNO/c1-8(2,11)6-3-4-7(9)10-5-6/h3-5,11H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.08 g/mol | CAS Common Chemistry |
| 216.07799999999997 g/mol | RDKit | |
| 214.99457604 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=C(C=C1)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrNO/c1-8(2,11)6-3-4-7(9)10-5-6/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QXXFENKOGOCHSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-α,α-dimethyl-3-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 2.0715 | RDKit |
| Molar Refractivity | 47.181800000000024 | RDKit |
