3,5-Bis(trifluoromethyl)phenylacetic acid - CAS 85068-33-3

Name: 3,5-Bis(trifluoromethyl)phenylacetic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB037452
Product Name:	3,5-Bis(trifluoromethyl)phenylacetic acid
CAS:	85068-33-3
Synonyms:	2-[3,5-bis(trifluoromethyl)phenyl]acetic acid

Technical Data

IUPAC Name:	2-[3,5-bis(trifluoromethyl)phenyl]acetic acid
Description:	3,5-Bis(trifluoromethyl)phenylacetic acid (CAS# 85068-33-3) is a useful synthetic intermediate. It can be used to synthesize peptidomimetic derivatives based on a versatile phenylglycine central core or analogs of Vestipitant as NK1 receptor antagonists.
Molecular Weight:	272.14
Molecular Formula:	C10H6F6O2
Canonical SMILES:	C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CC(=O)O
InChI:	InChI=1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)
InChI Key:	PAWSKKHEEYTXSA-UHFFFAOYSA-N
Boiling Point:	227.7 °C at 760 mmHg
Melting Point:	121-123 °C
Purity:	95 %
Density:	1.479 g/cm³
Appearance:	White solid
Storage:	Store in a cool, dry place. Store in a tightly closed container.
MDL:	MFCD00009908
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

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Complexity:	287
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