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Molecule
2-Chlorobenzoxazole
CAS: 615-18-9 · C7H4ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-18-9
- Molecular Formula
- C7H4ClNO
- Molecular Mass
- 153.57 g/mol
Identifiers
CAS Registry Number
615-18-9
SMILES
Clc1nc2ccccc2o1
InChI Key
BBVQDWDBTWSGHQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
Names and Synonyms
- 2-Chlorobenzoxazole Systematic Name
- Benzoxazole, 2-chloro- Synonym
- 2-Chlorobenzoxazole Synonym
- NSC 8439 Synonym
- 2-Chlorobenzo[d]oxazole Synonym
- 2-Chloro-1,3-benzoxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.57 g/mol | CAS Common Chemistry |
| 153.56799999999996 g/mol | RDKit | |
| 153.568 g/mol | RDKit | |
| 153.565 g/mol | chempirical lib | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.32 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 201.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=2C=CC=CC2O1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BBVQDWDBTWSGHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7 °C | CAS Common Chemistry |
| Name | 2-Chlorobenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 2.4812000000000003 | RDKit |
| 2.4812 | RDKit | |
| Molar Refractivity | 39.01900000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.998141428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 153.57 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNO.
