4-(Trifluoromethyl)benzoic acid - CAS 455-24-3
Catalog: |
BB025911 |
Product Name: |
4-(Trifluoromethyl)benzoic acid |
CAS: |
455-24-3 |
Synonyms: |
4-(trifluoromethyl)benzoic acid |
IUPAC Name: | 4-(trifluoromethyl)benzoic acid |
Description: | 4-(Trifluoromethyl)benzoic acid (CAS# 455-24-3) is an intermediate in the synthesis of α-Methyl-3,4-dihydroxyphenylpropionic Acid (M301950), a metabolite of Carbidopa (C175915). |
Molecular Weight: | 190.12 |
Molecular Formula: | C8H5F3O2 |
Canonical SMILES: | C1=CC(=CC=C1C(=O)O)C(F)(F)F |
InChI: | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13) |
InChI Key: | SWKPKONEIZGROQ-UHFFFAOYSA-N |
Boiling Point: | 243.2 ℃ at 760 mmHg |
Purity: | 98 % |
Density: | 1.403 g/cm3 |
Appearance: | White to light yellow crystal powde |
MDL: | MFCD00002562 |
LogP: | 2.40360 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 192 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 190.02416388 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 190.02416388 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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