(4-(tert-Butyl)phenyl)(2-chloropyridin-4-yl)methanone - CAS 80100-08-9
Catalog: |
BB072751 |
Product Name: |
(4-(tert-Butyl)phenyl)(2-chloropyridin-4-yl)methanone |
CAS: |
80100-08-9 |
Synonyms: |
(4-(tert-butyl)phenyl)(2-chloropyridin-4-yl)methanone; (4-tert-butylphenyl)-(2-chloropyridin-4-yl)methanone; 4-(4-tert-butylbenzoyl)-2-chloropyridine |
IUPAC Name: | (4-tert-butylphenyl)-(2-chloropyridin-4-yl)methanone |
Description: | (4-(tert-Butyl)phenyl)(2-chloropyridin-4-yl)methanone is an intermediate for the synthesis of Pyrimorph (P997405), which is a novel fungicide. |
Molecular Weight: | 273.76 |
Molecular Formula: | C16H16ClNO |
Canonical SMILES: | CC(C)(C)C1=CC=C(C=C1)C(=O)C2=CC(=NC=C2)Cl |
InChI: | InChI=1S/C16H16ClNO/c1-16(2,3)13-6-4-11(5-7-13)15(19)12-8-9-18-14(17)10-12/h4-10H,1-3H3 |
InChI Key: | GALWZJDSBXRHSE-UHFFFAOYSA-N |
Solubility: | Dichloromethane |
Appearance: | Yellow Oil |
Storage: | -20°C |
References: | Yan, X., et al. J. Agric. Food Chem., 58, 2720 (2010). |
Complexity: | 315 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 273.0920418 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 273.0920418 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 30Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.8 |
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