3-(Trifluoromethyl)phenylacetic acid - CAS 351-35-9

Catalog:	BB022491
Product Name:	3-(Trifluoromethyl)phenylacetic acid
CAS:	351-35-9
Synonyms:	2-[3-(trifluoromethyl)phenyl]acetic acid

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Computed Properties

IUPAC Name:	2-[3-(trifluoromethyl)phenyl]acetic acid
Description:	3-(Trifluoromethyl)phenylacetic acid (CAS# 351-35-9) is used as a reactant in a mechanistic study on ligand-accelerated C-H activation reactions.
Molecular Weight:	204.15
Molecular Formula:	C9H7F3O2
Canonical SMILES:	C1=CC(=CC(=C1)C(F)(F)F)CC(=O)O
InChI:	InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChI Key:	BLXXCCIBGGBDHI-UHFFFAOYSA-N
Boiling Point:	251.8 ℃ at 760 mmHg
Density:	1.357 g/cm³
Appearance:	White to pale yellow crystalline powder
MDL:	MFCD00004339
LogP:	2.33250

Publication Number	Title	Priority Date
CN-112250558-A	Method for preparing carboxylic acid by one-pot method	20201029
CN-112094248-A	Substituted benzothiazole compound and application thereof	20200917
CN-113354635-A	Pyrrolidine integrin regulator and application thereof	20200306
WO-2021175196-A1	Pyrrolidine integrin modulator and use thereof	20200306
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212

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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:	213
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.03981395
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.03981395
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6