3-Fluoro-4-(trifluoromethyl)benzoic acid - CAS 115754-21-7
Catalog: |
BB003619 |
Product Name: |
3-Fluoro-4-(trifluoromethyl)benzoic acid |
CAS: |
115754-21-7 |
Synonyms: |
3-fluoro-4-(trifluoromethyl)benzoic acid |
IUPAC Name: | 3-fluoro-4-(trifluoromethyl)benzoic acid |
Description: | 3-Fluoro-4-(trifluoromethyl)benzoic acid (CAS# 115754-21-7) is a useful research chemical. |
Molecular Weight: | 208.11 |
Molecular Formula: | C8H4F4O2 |
Canonical SMILES: | C1=CC(=C(C=C1C(=O)O)F)C(F)(F)F |
InChI: | InChI=1S/C8H4F4O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14) |
InChI Key: | HRIHSNPFVGMAKX-UHFFFAOYSA-N |
Boiling Point: | 251 °C |
Melting Point: | 174-176 °C |
Purity: | 98 % |
Density: | 1.489 g/cm3 |
Appearance: | White to off-white crystalline powder |
Storage: | Sealed in dry, Room Temperature |
MDL: | MFCD00236279 |
LogP: | 2.54270 |
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 |
CN-112979498-A | Preparation method of 3-fluoro-4-trifluoromethyl benzonitrile | 20210312 |
CN-113024372-A | Synthetic method of 2-chloro-3-fluoro-4-trifluoromethyl benzoyl chloride | 20210312 |
EP-3842100-A1 | Anti-malarial agents | 20191224 |
WO-2021123266-A1 | Anti-malarial agents | 20191220 |
WO-2021012018-A1 | Inhibitor compounds | 20190724 |
Complexity: | 226 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 208.01474201 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 208.01474201 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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