| CAS Number | 162732-99-2 |
| Catalog Number | AG00AYWU(AGN-PC-0WRAAU) |
| Chemical Name | 1-(3,4-Dichlorophenyl)cyclohexanecarbonitrile |
| IUPAC Name | 1-(3,4-dichlorophenyl)cyclohexane-1-carbonitrile |
| InChI | InChI=1S/C13H13Cl2N/c14-11-5-4-10(8-12(11)15)13(9-16)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2 |
| InChI Key | QUQZVJXAKWBZEU-UHFFFAOYSA-N |
| MDL Number | MFCD09743445 |
| Molecular Formula | C13H13Cl2N |
| Molecular Weight | 254.1550 |
| SMILES | N#CC1(CCCCC1)c1ccc(c(c1)Cl)Cl |
| Synonyms | 1-(3,4-Dichlorophenyl)cyclohexanecarbonitrile,
162732-99-2,
1-(3,4-dichlorophenyl)-1-cyclohexanecarbonitrile,
SCHEMBL626042,
MFCD09743445,
ZINC36948405,
AKOS009343567,
CID10244016,
1-(3,4-dichlorophenyl)cyclohexane-1-carbonitrile,
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| Complexity | 288 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.043g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.154g/mol |
| Monoisotopic Mass | 253.043g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.8 |
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Certificate of Analysis
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