2-[3,5-Bis(trifluoromethyl)phenyl]propanoic Acid - CAS 289686-73-3
Catalog: |
BB073359 |
Product Name: |
2-[3,5-Bis(trifluoromethyl)phenyl]propanoic Acid |
CAS: |
289686-73-3 |
Synonyms: |
2-[3,5-bis(trifluoromethyl)phenyl]propanoic Acid; 2-(3,5-bis(Trifluoromethyl)phenyl)propanoic acid |
IUPAC Name: | 2-[3,5-bis(trifluoromethyl)phenyl]propanoic acid |
Molecular Weight: | 286.17 |
Molecular Formula: | C11H8F6O2 |
Canonical SMILES: | CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)O |
InChI: | InChI=1S/C11H8F6O2/c1-5(9(18)19)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-5H,1H3,(H,18,19) |
InChI Key: | SFSCZXRNLPFPTP-UHFFFAOYSA-N |
References: | Castro, P., et al. PCT Int. Appl. WO 2001087838, 199, (2001). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 313 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 286.04284847 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 286.04284847 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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