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Molecule
B-(2-Chloro-3-Thienyl)Boronic Acid
CAS: 177734-82-6 · C4H4BClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 177734-82-6
- Molecular Formula
- C4H4BClO2S
- Molecular Mass
- 162.41 g/mol
Identifiers
CAS Registry Number
177734-82-6
SMILES
OB(O)c1ccsc1Cl
InChI Key
JWVLMZZYJOJCTI-UHFFFAOYSA-N
InChI
InChI=1S/C4H4BClO2S/c6-4-3(5(7)8)1-2-9-4/h1-2,7-8H
Names and Synonyms
- B-(2-Chloro-3-Thienyl)Boronic Acid Synonym
- Boronic acid, B-(2-chloro-3-thienyl)- Synonym
- Boronic acid, (2-chloro-3-thienyl)- Synonym
- B-(2-Chloro-3-thienyl)boronic acid Synonym
- (2-Chlorothiophen-3-yl)dihydroxyborane Synonym
- 2-Chloro-3-thiopheneboronic acid Synonym
- (2-Chloro-3-thienyl)boronic acid Synonym
- (2-Chlorothien-3-yl)boronic acid Synonym
- (2-Chlorothiophen-3-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.41 g/mol | CAS Common Chemistry |
| 162.40599999999998 g/mol | RDKit | |
| 162.406 g/mol | RDKit | |
| Canonical SMILES | ClC=1SC=CC1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H4BClO2S/c6-4-3(5(7)8)1-2-9-4/h1-2,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=JWVLMZZYJOJCTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(2-Chloro-3-thienyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.08129999999999982 | RDKit |
| 0.0813 | RDKit | |
| Molar Refractivity | 39.15460000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.971358448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 162.41 g/mol. Edit any field — others recompute live.
