3-Chloro-4-(trifluoromethoxy)benzoic Acid - CAS 158580-93-9
Catalog: |
BB011435 |
Product Name: |
3-Chloro-4-(trifluoromethoxy)benzoic Acid |
CAS: |
158580-93-9 |
Synonyms: |
3-chloro-4-(trifluoromethoxy)benzoic acid; 3-chloro-4-(trifluoromethoxy)benzoic acid |
IUPAC Name: | 3-chloro-4-(trifluoromethoxy)benzoic acid |
Description: | 3-Chloro-4-(trifluoromethoxy)benzoic Acid (CAS# 158580-93-9) is a useful research chemical. |
Molecular Weight: | 240.56 |
Molecular Formula: | C8H4ClF3O3 |
Canonical SMILES: | C1=CC(=C(C=C1C(=O)O)Cl)OC(F)(F)F |
InChI: | InChI=1S/C8H4ClF3O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14) |
InChI Key: | QGVQWEOEEXGRSD-UHFFFAOYSA-N |
Boiling Point: | 258.9 °C at 760 mmHg |
Density: | 1.558 g/cm3 |
MDL: | MFCD01631556 |
LogP: | 2.93680 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
TW-202003519-A | Heterocyclic compound and use thereof | 20180328 |
US-2019300536-A1 | Heterocyclic compound and use thereof | 20180328 |
WO-2019189945-A1 | Heterocyclic compound and use thereof | 20180328 |
AU-2019241765-A1 | Heterocyclic compound and use thereof | 20180328 |
CA-3100133-A1 | Heterocyclic compound and use thereof | 20180328 |
Complexity: | 244 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 239.9801062 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 239.9801062 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 46.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4 |
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