4-Chloro-3-(trifluoromethoxy)aniline - CAS 97608-50-9
Catalog: |
BB042062 |
Product Name: |
4-Chloro-3-(trifluoromethoxy)aniline |
CAS: |
97608-50-9 |
Synonyms: |
4-chloro-3-(trifluoromethoxy)aniline; 4-chloro-3-(trifluoromethoxy)aniline |
IUPAC Name: | 4-chloro-3-(trifluoromethoxy)aniline |
Description: | 4-Chloro-3-(trifluoromethoxy)aniline (CAS# 97608-50-9) is used as a reagent in the synthesis of diazepanone compounds as chemokine receptor antagonists for the treatment of inflammatory diseases. |
Molecular Weight: | 211.57 |
Molecular Formula: | C7H5ClF3NO |
Canonical SMILES: | C1=CC(=C(C=C1N)OC(F)(F)F)Cl |
InChI: | InChI=1S/C7H5ClF3NO/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1-3H,12H2 |
InChI Key: | RWTSQATWCKAOBB-UHFFFAOYSA-N |
Appearance: | Colorless to pale yellow liquid |
Storage: | Keep in dark place, Sealed in dry, 2-8 ℃ |
MDL: | MFCD09832255 |
LogP: | 3.40200 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020043866-A1 | Compounds | 20180831 |
EP-3843844-A1 | Compounds | 20180831 |
US-2021171475-A1 | Compounds | 20180831 |
US-2020062729-A1 | Novel heterocyclic compounds as pesticides | 20170504 |
AU-2015316719-A1 | Imidazo[2,1-b]thiazole and 5,6-dihydroimidazo[2,1-b]thiazole derivatives useful as S100-inhibitors | 20150203 |
Complexity: | 176 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 211.0011760 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 211.0011760 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 35.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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