2,5-Bis(trifluoromethyl)phenylacetic acid - CAS 302912-02-3
Catalog: |
BB020521 |
Product Name: |
2,5-Bis(trifluoromethyl)phenylacetic acid |
CAS: |
302912-02-3 |
Synonyms: |
2-[2,5-bis(trifluoromethyl)phenyl]acetic acid |
IUPAC Name: | 2-[2,5-bis(trifluoromethyl)phenyl]acetic acid |
Description: | 2,5-Bis(trifluoromethyl)phenylacetic acid (CAS# 302912-02-3) is a useful research chemical compound. |
Molecular Weight: | 272.14 |
Molecular Formula: | C10H6F6O2 |
Canonical SMILES: | C1=CC(=C(C=C1C(F)(F)F)CC(=O)O)C(F)(F)F |
InChI: | InChI=1S/C10H6F6O2/c11-9(12,13)6-1-2-7(10(14,15)16)5(3-6)4-8(17)18/h1-3H,4H2,(H,17,18) |
InChI Key: | AWTNYFICBCCTBY-UHFFFAOYSA-N |
Melting Point: | 95-98 ℃ (lit.) |
Purity: | 95 % |
Density: | 1.479 g/cm3 |
Appearance: | White to yellow solid |
MDL: | MFCD01321246 |
LogP: | 3.35130 |
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 |
US-10392367-B2 | IRE1 small molecule inhibitors | 20170601 |
US-2018346447-A1 | Ire1 small molecule inhibitors | 20170601 |
WO-2018222917-A1 | Ire1 small molecule inhibitors | 20170601 |
WO-2012008916-A1 | Flame retardant and intumescent compound | 20100714 |
EP-1847533-A1 | Six-membered heterocyclic compound and the use thereof | 20050127 |
Complexity: | 309 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 272.02719840 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 272.02719840 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.2 |
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