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Molecule
B-(3-Chloro-4-Methylphenyl)Boronic Acid
CAS: 175883-63-3 · C7H8BClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175883-63-3
- Molecular Formula
- C7H8BClO2
- Molecular Mass
- 170.40 g/mol
Identifiers
CAS Registry Number
175883-63-3
SMILES
Cc1ccc(B(O)O)cc1Cl
InChI Key
YTJUYWRCAZWVSX-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
Names and Synonyms
- B-(3-Chloro-4-Methylphenyl)Boronic Acid Synonym
- Boronic acid, B-(3-chloro-4-methylphenyl)- Synonym
- Boronic acid, (3-chloro-4-methylphenyl)- Synonym
- B-(3-Chloro-4-methylphenyl)boronic acid Synonym
- (3-Chloro-4-methylphenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.40 g/mol | CAS Common Chemistry |
| 170.404 g/mol | RDKit | |
| 170.399 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC(=CC=C1C)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTJUYWRCAZWVSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(3-Chloro-4-methylphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.32821999999999996 | RDKit |
| 0.3282 | RDKit | |
| Molar Refractivity | 46.014600000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 170.03058757600002 g/mol | RDKit |
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 = 170.40 g/mol. Edit any field — others recompute live.
