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2-(3-Bromophenyl)Benzoxazole
CAS: 99586-31-9 | C13H8BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99586-31-9
- Molecular Formula
- C13H8BrNO
- Molecular Mass
- 274.12 g/mol
Identifiers
CAS Registry Number
99586-31-9
SMILES
Brc1cccc(-c2nc3ccccc3o2)c1
InChI Key
KHEXVASQRAJENK-UHFFFAOYSA-N
InChI
InChI=1S/C13H8BrNO/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H
Names and Synonyms
- 2-(3-Bromophenyl)Benzoxazole Systematic Name
- Benzoxazole, 2-(3-bromophenyl)- Synonym
- Benzoxazole, 2-(m-bromophenyl)- Synonym
- 2-(3-Bromophenyl)benzoxazole Synonym
- 2-(3-Bromophenyl)benzo[d]oxazole Synonym
- 2-(3-Bromophenyl)-1,3-benzoxazole Synonym
- 2-(3-Bromo-phenyl)-benzooxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.12 g/mol | CAS Common Chemistry |
| 274.117 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=C(C1)C2=NC=3C=CC=CC3O2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8BrNO/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=KHEXVASQRAJENK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-138 °C | CAS Common Chemistry |
| Name | 2-(3-Bromophenyl)benzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 4.2573000000000025 | RDKit |
| 4.2573 | RDKit | |
| Molar Refractivity | 67.14500000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 272.978925976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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200 ppm
180
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140
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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
Related
Related molecules
Other compounds with formula C13H8BrNO.
