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Molecule
3′-Chloro[1,1′-Biphenyl]-3-Carboxylic Acid
CAS: 168619-06-5 · C13H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 168619-06-5
- Molecular Formula
- C13H9ClO2
- Molecular Mass
- 232.67 g/mol
Identifiers
CAS Registry Number
168619-06-5
SMILES
O=C(O)c1cccc(-c2cccc(Cl)c2)c1
InChI Key
CUYOMAWUBKMNDE-UHFFFAOYSA-N
InChI
InChI=1S/C13H9ClO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16)
Names and Synonyms
- 3′-Chloro[1,1′-Biphenyl]-3-Carboxylic Acid Systematic Name
- [1,1′-Biphenyl]-3-carboxylic acid, 3′-chloro- Synonym
- 3′-Chloro[1,1′-biphenyl]-3-carboxylic acid Synonym
- 3′-Chloro-biphenyl-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.67 g/mol | CAS Common Chemistry |
| 232.666 g/mol | RDKit | |
| 232.663 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C2=CC=CC(Cl)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CUYOMAWUBKMNDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′-Chloro[1,1′-biphenyl]-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.7052000000000023 | RDKit |
| 3.7052 | RDKit | |
| Molar Refractivity | 63.847300000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 232.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 232.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9ClO2.
