3,4,5-Trifluorobenzoic acid - CAS 121602-93-5
Catalog: |
BB005220 |
Product Name: |
3,4,5-Trifluorobenzoic acid |
CAS: |
121602-93-5 |
Synonyms: |
Benzoic acid, 3,4,5-trifluoro- |
Related CAS: | 255875-61-7 (3,4,5-Trifluorobenzoic acid, radical ion(1-))
|
IUPAC Name: | 3,4,5-trifluorobenzoic acid |
Molecular Weight: | 176.09 |
Molecular Formula: | C7H3F3O2 |
Canonical SMILES: | C1=C(C=C(C(=C1F)F)F)C(=O)O |
InChI: | InChI=1S/C7H3F3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12) |
InChI Key: | VJMYKESYFHYUEQ-UHFFFAOYSA-N |
Boiling Point: | 251.4±35.0°C at 760 mmHg |
Melting Point: | 98°C |
Purity: | ≥95% |
Density: | 1.536±0.06 g/cm3 |
Appearance: | White to off-white solid |
Storage: | Store at RT |
MDL: | MFCD00074962 |
LogP: | 1.80210 |
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-112300094-A | Substituted benzoyl piperazine compounds and application thereof in preparation of anti-chikungunya virus medicines | 20201124 |
CN-112430223-A | Substituted benzoyl piperazine compounds and application thereof | 20201124 |
CN-112094586-A | High-wear-resistance hydrophobic coating and preparation method thereof | 20200922 |
WO-2021170886-A2 | Electronic device | 20200806 |
WO-2021201196-A1 | Film-forming composition | 20200331 |
PMID | Publication Date | Title | Journal |
21135952 | 20110121 | Tuning of the ionization potential of paddlewheel diruthenium(II, II) complexes with fluorine atoms on the benzoate ligands | Dalton transactions (Cambridge, England : 2003) |
Complexity: | 174 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.00851382 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.00851382 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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