1- Chloro- 5- methoxy- 4- nitro- 2- (trifluoromethyl) benzene - CAS 646989-36-8
Catalog: |
BB069309 |
Product Name: |
1- Chloro- 5- methoxy- 4- nitro- 2- (trifluoromethyl) benzene |
CAS: |
646989-36-8 |
Synonyms: |
1-chloro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene |
IUPAC Name: | 1-chloro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene |
Description: | 1- Chloro- 5- methoxy- 4- nitro- 2- (trifluoromethyl) benzene is a reactant in the synthesis of K- Ras inhibitors which may prevent the activation of lesions in human cancers. |
Molecular Weight: | 255.58 |
Molecular Formula: | C8H5ClF3NO3 |
Canonical SMILES: | COC1=C(C=C(C(=C1)Cl)C(F)(F)F)[N+](=O)[O-] |
InChI: | InChI=1S/C8H5ClF3NO3/c1-16-7-3-5(9)4(8(10,11)12)2-6(7)13(14)15/h2-3H,1H3 |
InChI Key: | ULCYZNNAMJNPMX-UHFFFAOYSA-N |
References: | Ostrem, J. et al. Nature. 503, 548 (2013). |
Complexity: | 268 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 254.9910052 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 254.9910052 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 55Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.2 |
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