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(5-Cyanothiophen-2-Yl)Boronic Acid
CAS: 305832-67-1 | C5H4BNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
305832-67-1
Molecular Formula:
C5H4BNO2S
Molecular Weight:
152.97099999999998 g/mol
Names and Synonyms:
(5-Cyanothiophen-2-Yl)Boronic Acid
Boronic acid, B-(5-cyano-2-thienyl)-
Boronic acid, (5-cyano-2-thienyl)-
B-(5-Cyano-2-thienyl)boronic acid
(5-Cyanothiophen-2-yl)boronic acid
(5-Cyanothien-2-yl)boronic acid
5-Cyano-2-thiopheneboronic acid
5-Cyanothiophene-2-boronic acid
(2-Cyanothien-5-yl)boronic acid
Identifiers:
SMILES:
N#Cc1ccc(B(O)O)s1
InChI:
InChI=1S/C5H4BNO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2,8-9H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.97 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1SC(=CC1)B(O)O | Legacy Database | |
| cas-inchi | InChI=1S/C5H4BNO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2,8-9H | Legacy Database | |
| cas-inchi-key | InChIKey=ZEOMEPSYIIQIND-UHFFFAOYSA-N | Legacy Database | |
| cas-name | (5-Cyanothiophen-2-yl)boronic acid | Legacy Database | |
| LogP | -0.70042 | RDKit | |
| Molecular | Molecular Weight | 152.97099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.00557976800002 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 64.25 Ų | RDKit |
| Molar | Molar Refractivity | 38.85960000000001 | RDKit |
