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Molecule
4′-Chloro[1,1′-Biphenyl]-2-Amine
CAS: 1204-44-0 · C12H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1204-44-0
- Molecular Formula
- C12H10ClN
- Molecular Mass
- 203.67 g/mol
Identifiers
CAS Registry Number
1204-44-0
SMILES
Nc1ccccc1-c1ccc(Cl)cc1
InChI Key
JPBWZIPCMDZOPM-UHFFFAOYSA-N
InChI
InChI=1S/C12H10ClN/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,14H2
Names and Synonyms
- 4′-Chloro[1,1′-Biphenyl]-2-Amine Synonym
- [1,1′-Biphenyl]-2-amine, 4′-chloro- Synonym
- 2-Biphenylamine, 4′-chloro- Synonym
- 4′-Chloro[1,1′-biphenyl]-2-amine Synonym
- 2-Amino-4′-chlorobiphenyl Synonym
- NSC 95712 Synonym
- 4′-Chlorobiphenyl-2-ylamine Synonym
- 2-(4-Chlorophenyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.67 g/mol | CAS Common Chemistry |
| 203.672 g/mol | RDKit | |
| 203.669 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC(=CC1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H10ClN/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JPBWZIPCMDZOPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | 4′-Chloro[1,1′-biphenyl]-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.5892000000000017 | RDKit |
| 3.5892 | RDKit | |
| Molar Refractivity | 61.30040000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 203.050177 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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 = 203.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10ClN.
