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6-Chloro-2,3-Dihydro-4H-1-Benzopyran-4-One
CAS: 37674-72-9 | C9H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37674-72-9
Molecular Formula:
C9H7ClO2
Molecular Mass:
182.61 g/mol
Names and Synonyms:
6-Chloro-2,3-Dihydro-4H-1-Benzopyran-4-One
4H-1-Benzopyran-4-one, 6-chloro-2,3-dihydro-
4-Chromanone, 6-chloro-
6-Chloro-2,3-dihydro-4H-1-benzopyran-4-one
6-Chloro-4-chromanone
6-chloro-2,3-dihydro-4H-1-Benzopyran-4-one
NSC 26783
Identifiers:
SMILES:
O=C1CCOc2ccc(Cl)cc21
InChI:
InChI=1S/C9H7ClO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
Key Properties
Melting Point
99-101 °C
CAS Common Chemistry
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 | 182.61 g/mol | CAS Common Chemistry |
| 182.60599999999997 g/mol | RDKit | |
| 182.013457144 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(Cl)=CC=C2OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LLTDYHFVIVSQPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-101 °C | CAS Common Chemistry |
| Name | 6-Chloro-2,3-dihydro-4H-1-benzopyran-4-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.3052 | RDKit |
| Molar Refractivity | 45.89450000000002 | RDKit |
