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Molecule
1-Bromo-3-Ethynylbenzene
CAS: 766-81-4 · C8H5Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 766-81-4
- Molecular Formula
- C8H5Br
- Molecular Mass
- 181.03 g/mol
Identifiers
CAS Registry Number
766-81-4
SMILES
C#Cc1cccc(Br)c1
InChI Key
TZDXNFAAJNEYIO-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Br/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
Names and Synonyms
- 1-Bromo-3-Ethynylbenzene Synonym
- Benzene, 1-bromo-3-ethynyl- Synonym
- 1-Bromo-3-ethynylbenzene Synonym
- m-Bromophenylacetylene Synonym
- (3-Bromophenyl)acetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.03 g/mol | CAS Common Chemistry |
| 181.03199999999998 g/mol | RDKit | |
| 181.032 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(C#C)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Br/c1-2-7-4-3-5-8(9)6-7/h1,3-6H | CAS Common Chemistry |
| InChI Key | InChIKey=TZDXNFAAJNEYIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-ethynylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4304000000000006 | RDKit |
| 2.4304 | RDKit | |
| 2.2 | chempirical lib | |
| Molar Refractivity | 42.07700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.95746226 g/mol | RDKit |
| Boiling Point | 87 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 181.03 g/mol. Edit any field — others recompute live.
