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Molecule
(5-Cyanothiophen-2-Yl)Boronic Acid
CAS: 305832-67-1 · C5H4BNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 305832-67-1
- Molecular Formula
- C5H4BNO2S
- Molecular Mass
- 152.97 g/mol
Identifiers
CAS Registry Number
305832-67-1
SMILES
N#Cc1ccc(B(O)O)s1
InChI Key
ZEOMEPSYIIQIND-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BNO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2,8-9H
Names and Synonyms
- (5-Cyanothiophen-2-Yl)Boronic Acid Synonym
- Boronic acid, B-(5-cyano-2-thienyl)- Synonym
- Boronic acid, (5-cyano-2-thienyl)- Synonym
- B-(5-Cyano-2-thienyl)boronic acid Synonym
- (5-Cyanothiophen-2-yl)boronic acid Synonym
- (5-Cyanothien-2-yl)boronic acid Synonym
- 5-Cyano-2-thiopheneboronic acid Synonym
- 5-Cyanothiophene-2-boronic acid Synonym
- (2-Cyanothien-5-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.97 g/mol | CAS Common Chemistry |
| 152.97099999999998 g/mol | RDKit | |
| 153.00557976800002 g/mol | RDKit | |
| 152.971 g/mol | RDKit | |
| Canonical SMILES | N#CC=1SC(=CC1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BNO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=ZEOMEPSYIIQIND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (5-Cyanothiophen-2-yl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.25 Ų | RDKit |
| LogP | -0.70042 | RDKit |
| -0.7004 | RDKit | |
| Molar Refractivity | 38.85960000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.962 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 152.97 g/mol. Edit any field — others recompute live.
