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Molecule
Α-(4-Chlorophenyl)-2-Pyridinemethanol
CAS: 27652-89-7 · C12H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27652-89-7
- Molecular Formula
- C12H10ClNO
- Molecular Mass
- 219.67 g/mol
Identifiers
CAS Registry Number
27652-89-7
SMILES
OC(c1ccc(Cl)cc1)c1ccccn1
InChI Key
ZFUPOFQRQNJDNS-UHFFFAOYSA-N
InChI
InChI=1S/C12H10ClNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8,12,15H
Names and Synonyms
- Α-(4-Chlorophenyl)-2-Pyridinemethanol Common Name
- 2-Pyridinemethanol, α-(4-chlorophenyl)- Synonym
- 2-Pyridinemethanol, α-(p-chlorophenyl)- Synonym
- α-(4-Chlorophenyl)-2-pyridinemethanol Synonym
- NSC 31264 Synonym
- NSC 47970 Synonym
- (p-Chlorophenyl)(2-pyridinyl)methanol Synonym
- (4-Chlorophenyl)(pyridin-2-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.67 g/mol | CAS Common Chemistry |
| 219.67100000000002 g/mol | RDKit | |
| 219.671 g/mol | RDKit | |
| 219.668 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)C(O)C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10ClNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8,12,15H | CAS Common Chemistry |
| InChI Key | InChIKey=ZFUPOFQRQNJDNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | α-(4-Chlorophenyl)-2-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.816700000000001 | RDKit |
| 2.8167 | RDKit | |
| Molar Refractivity | 59.75080000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 219.04509162 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 219.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10ClNO.
