2,4,5-Trifluorophenylacetic acid - CAS 209995-38-0
Catalog: |
BB016526 |
Product Name: |
2,4,5-Trifluorophenylacetic acid |
CAS: |
209995-38-0 |
Synonyms: |
Benzeneacetic acid, 2,4,5-trifluoro-; (2,4,5-Trifluorophenyl)acetic acid |
IUPAC Name: | 2-(2,4,5-trifluorophenyl)acetic acid |
Description: | 2,4,5-Trifluorophenylacetic acid (CAS# 209995-38-0) is used in the synthesis of EGFR/ErbB-2-kinase inhibitors. Also used in the synthesis of new imidazopyrazinone derivatives as potnetial dipeptidyl peptidase IV inhibitors. |
Molecular Weight: | 190.12 |
Molecular Formula: | C8H5F3O2 |
Canonical SMILES: | C1=C(C(=CC(=C1F)F)F)CC(=O)O |
InChI: | InChI=1S/C8H5F3O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13) |
InChI Key: | YSQLGGQUQDTBSL-UHFFFAOYSA-N |
Boiling Point: | 255.0±35.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.468±0.06 g/cm3 |
Solubility: | Soluble in Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) |
Appearance: | White to Off-white Solid |
Storage: | Store at -20°C |
MDL: | MFCD00082479 |
LogP: | 1.73100 |
GHS Hazard Statement: | H315 (93.62%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113173846-A | Preparation method of 2,4, 5-trifluorophenylacetic acid | 20210508 |
CN-113004142-A | Novel preparation method of 2,4, 5-trifluoro-phenylacetic acid | 20201228 |
CN-112457153-A | Industrial preparation method of 2,4, 5-trifluoro-phenylacetic acid | 20201110 |
CN-112851493-A | Preparation method of 2,4, 5-trifluorophenylacetic acid | 20201110 |
CN-112094856-A | Transaminase mutant and application thereof in sitagliptin synthesis | 20200923 |
Complexity: | 198 |
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: | 2 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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