Back to Search
Molecule
B-(1-Methyl-1H-Indol-4-Yl)Boronic Acid
CAS: 590417-56-4 · C9H10BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 590417-56-4
- Molecular Formula
- C9H10BNO2
- Molecular Mass
- 175.00 g/mol
Identifiers
CAS Registry Number
590417-56-4
SMILES
Cn1ccc2c(B(O)O)cccc21
InChI Key
GLLDFWAZHLTQLC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10BNO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6,12-13H,1H3
Names and Synonyms
- B-(1-Methyl-1H-Indol-4-Yl)Boronic Acid Synonym
- Boronic acid, B-(1-methyl-1H-indol-4-yl)- Synonym
- Boronic acid, (1-methyl-1H-indol-4-yl)- Synonym
- B-(1-Methyl-1H-indol-4-yl)boronic acid Synonym
- (1-Methyl-1H-indol-4-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.00 g/mol | CAS Common Chemistry |
| 175.08045896 g/mol | RDKit | |
| 174.996 g/mol | RDKit | |
| 176.002 g/mol | chempirical lib | |
| Canonical SMILES | OB(O)C1=CC=CC2=C1C=CN2C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10BNO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6,12-13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GLLDFWAZHLTQLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(1-Methyl-1H-indol-4-yl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.39 Ų | RDKit |
| LogP | -0.14190000000000025 | RDKit |
| -0.1419 | RDKit | |
| Molar Refractivity | 52.74460000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 174.996 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
Convert
Quick conversion
MW = 175.00 g/mol. Edit any field — others recompute live.
