2-Methyl-4-(trifluoromethyl)phenylboronic Acid - CAS 957034-45-6

Catalog:	BB041809
Product Name:	2-Methyl-4-(trifluoromethyl)phenylboronic Acid
CAS:	957034-45-6
Synonyms:	[2-methyl-4-(trifluoromethyl)phenyl]boronic acid; [2-methyl-4-(trifluoromethyl)phenyl]boronic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	[2-methyl-4-(trifluoromethyl)phenyl]boronic acid
Description:	2-Methyl-4-(trifluoromethyl)phenylboronic Acid (CAS# 957034-45-6) is a useful research chemical.
Molecular Weight:	203.95
Molecular Formula:	C8H8F3O2B
Canonical SMILES:	B(C1=C(C=C(C=C1)C(F)(F)F)C)(O)O
InChI:	InChI=1S/C8H8BF3O2/c1-5-4-6(8(10,11)12)2-3-7(5)9(13)14/h2-4,13-14H,1H3
InChI Key:	USEHFBIGOATLIA-UHFFFAOYSA-N
Boiling Point:	271.9 °C at 760 mmHg
Density:	1.31 g/cm³
MDL:	MFCD08689550
LogP:	0.69360

Publication Number	Title	Priority Date
WO-2020238785-A1	Methyl- and trifluoromethyl-containing disubstituted sulfonamide selective bcl-2 inhibitor	20190524
WO-2019149965-A1	Compounds and compositions for the treatment of pain	20180205
AU-2019213484-A1	Compounds and compositions for the treatment of pain	20180205
CN-111683660-A	Compounds and compositions for the treatment of pain	20180205
EP-3749305-A1	Compounds and compositions for the treatment of pain	20180205

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Related Functional Groups

Boronic Acids and Esters

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1-(2-Cyanoethyl)-1H-pyrazole-4-boronic Acid Pinacol Ester
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2-Ethoxycarbonylphenylboronic Acid
[470478-90-1]
4-(4-Boc-piperazino)phenylboronic Acid Pinacol Ester
[937796-06-0]
4-(3,5-Dimethyl-1-pyrazolyl)phenylboronic Acid Pinacol Ester
[1257724-90-5]
2-(3-Hydroxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
[2247367-07-1]
4,4,4',4',5,5,5',5'-octaethyl-2,2'-bi(1,3,2-dioxaborolane)

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

Complexity:	196
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.0569441
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	204.0569441
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0