4-Methyl-3-(trifluoromethyl)phenylboronic Acid - CAS 947533-94-0

Catalog:	BB041490
Product Name:	4-Methyl-3-(trifluoromethyl)phenylboronic Acid
CAS:	947533-94-0
Synonyms:	[4-methyl-3-(trifluoromethyl)phenyl]boronic acid; [4-methyl-3-(trifluoromethyl)phenyl]boronic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	[4-methyl-3-(trifluoromethyl)phenyl]boronic acid
Description:	4-Methyl-3-(trifluoromethyl)phenylboronic Acid (CAS# 947533-94-0 ) is a useful research chemical.
Molecular Weight:	203.95
Molecular Formula:	C8H8F3O2B
Canonical SMILES:	B(C1=CC(=C(C=C1)C)C(F)(F)F)(O)O
InChI:	InChI=1S/C8H8BF3O2/c1-5-2-3-6(9(13)14)4-7(5)8(10,11)12/h2-4,13-14H,1H3
InChI Key:	LXQGVSGCAAPNEL-UHFFFAOYSA-N
Boiling Point:	275.8 °C at 760 mmHg
Density:	1.31 g/cm³
Storage:	Inert atmosphere, 2-8 °C
LogP:	0.69360

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Related Functional Groups

Boronic Acids and Esters

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2-(Methoxycarbonyl)-4-methylphenylboronic Acid
[380430-53-5]
2-Ethoxycarbonylphenylboronic Acid
[163105-90-6]
2-Methoxy-3-pyridylboronic Acid
[881302-73-4]
3,5-Dicarboxyphenylboronic Acid
[1245906-70-0]
Potassium (2-Chloro-5-pyrimidinyl)trifluoroborate
[1450835-21-8]
(6-Chlorobenzo[b]thiophen-2-yl)boronic acid

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0