3-Nitro-4-(trifluoromethoxy)benzoic Acid - CAS 784-77-0
Catalog: |
BB036176 |
Product Name: |
3-Nitro-4-(trifluoromethoxy)benzoic Acid |
CAS: |
784-77-0 |
Synonyms: |
3-nitro-4-(trifluoromethoxy)benzoic acid; 3-nitro-4-(trifluoromethoxy)benzoic acid |
IUPAC Name: | 3-nitro-4-(trifluoromethoxy)benzoic acid |
Description: | 3-Nitro-4-(trifluoromethoxy)benzoic Acid (CAS# 784-77-0) is a useful research chemical. |
Molecular Weight: | 251.12 |
Molecular Formula: | C8H4F3NO5 |
Canonical SMILES: | C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])OC(F)(F)F |
InChI: | InChI=1S/C8H4F3NO5/c9-8(10,11)17-6-2-1-4(7(13)14)3-5(6)12(15)16/h1-3H,(H,13,14) |
InChI Key: | GDBCQTKUSLDFRP-UHFFFAOYSA-N |
MDL: | MFCD13185757 |
LogP: | 2.71480 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2019170543-A1 | Identification and use of erk5 inhibitors | 20180307 |
AU-2019232437-A1 | Identification and use of ERK5 inhibitors | 20180307 |
EP-3762379-A1 | Identification and use of erk5 inhibitors | 20180307 |
US-2021017174-A1 | Identification and use of erk5 inhibitor | 20180307 |
JP-2021515767-A | Identification and use of ERK5 inhibitors | 20180307 |
Complexity: | 313 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 251.00415671 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 251.00415671 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 92.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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