2,4,6-Trimethylphenylboronic acid - CAS 5980-97-2

Catalog:	BB053991
Product Name:	2,4,6-Trimethylphenylboronic acid
CAS:	5980-97-2
Synonyms:	Mesitylboronic acid; 2,4,6-Trimethylbenzeneboronic acid; 2-Mesityleneboronic acid; NSC157832; Mesitylene-2-boronic acid; Boronic acid, B-(2,4,6-trimethylphenyl)-

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	(2,4,6-trimethylphenyl)boronic acid
Molecular Weight:	164.01
Molecular Formula:	C9H13BO2
Canonical SMILES:	B(C1=C(C=C(C=C1C)C)C)(O)O
InChI:	InChI=1S/C9H13BO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5,11-12H,1-3H3
InChI Key:	BZXQRXJJJUZZAJ-UHFFFAOYAW
Boiling Point:	309.1±52.0°C at 760 mmHg
Melting Point:	115-122°C
Flash Point:	Not applicable
Purity:	98%
Density:	1.05±0.1 g/cm3 (Predicted)
Appearance:	Powder
MDL:	MFCD00236060

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Related Functional Groups

Boronic Acids and Esters

[2454490-85-6]
2-(7,8-Difluoro-1-naphthyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
[380430-53-5]
2-Ethoxycarbonylphenylboronic Acid
[163105-90-6]
2-Methoxy-3-pyridylboronic Acid
[364044-44-0]
4'-Chloro-4-biphenylboronic Acid
[1967833-52-8]
4-(4-Piperidyl)phenylboronic Acid
[922706-40-9]
Fluorene-2-boronic Acid Pinacol Ester

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 (87.5%): 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:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.1008598
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	164.1008598
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0