3-(4-chloro-3,5-dimethylphenyl)-3-pentanol
- Iupac Name：3-(4-chloro-3,5-dimethylphenyl)pentan-3-ol
- CAS No.: 1443343-97-2
- Molecular Weight：226.74
- Modify Date.: 2022-07-23 11:09
1. Names and Identifiers
- 1.1 Name
- 3-(4-chloro-3,5-dimethylphenyl)-3-pentanol
- 1.2 CAS No.
- 1443343-97-2
- 1.3 CID
- 91658080
- 1.4 Molecular Formula
- C13H19ClO (isomer)
- 1.5 Inchi
- InChI=1S/C13H19ClO/c1-5-13(15,6-2)11-7-9(3)12(14)10(4)8-11/h7-8,15H,5-6H2,1-4H3
- 1.6 InChIkey
- IRYTUXTVWBFNSV-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- CCC(CC)(C1=CC(=C(C(=C1)C)Cl)C)O
- 1.8 Isomers Smiles
- CCC(CC)(C1=CC(=C(C(=C1)C)Cl)C)O
2. Properties
- 2.1 Precise Quality
- 226.1124429
3. Computational chemical data
- Molecular Weight: 226.74g/mol
- Molecular Formula: C13H19ClO
- Compound Is Canonicalized: True
- XLogP3-AA: 4
- Exact Mass: 226.1124429
- Monoisotopic Mass: 226.1124429
- Complexity: 189
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 20.2
- Heavy Atom Count: 15
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBwIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADEaAmCAyAIAAAgCAAiBCAAACAAAgBAAAiAAACogIJiKBExCAcAAkwAEImAeAwOAOhAACAAABAAAIAAQAAAIAAAAAAAAAAA==
5. Realated Product Infomation
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![4-[(7-Chloro-4-quinolinyl)amino]-1-pentanol](https://structimg.guidechem.com/1/1/1602000.png)
