2-Hydroxy-3-isopropyl-6-methylbenzoic acid - CAS 548-51-6

Name: 2-Hydroxy-3-isopropyl-6-methylbenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB028835
Product Name:	2-Hydroxy-3-isopropyl-6-methylbenzoic acid
CAS:	548-51-6
Synonyms:	2-hydroxy-6-methyl-3-propan-2-ylbenzoic acid

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Computed Properties

IUPAC Name:	2-hydroxy-6-methyl-3-propan-2-ylbenzoic acid
Description:	2-Hydroxy-3-isopropyl-6-methylbenzoic acid (CAS# 548-51-6) is a useful research chemical.
Molecular Weight:	194.23
Molecular Formula:	C11H14O3
Canonical SMILES:	CC1=C(C(=C(C=C1)C(C)C)O)C(=O)O
InChI:	InChI=1S/C11H14O3/c1-6(2)8-5-4-7(3)9(10(8)12)11(13)14/h4-6,12H,1-3H3,(H,13,14)
InChI Key:	FNWNGQGTFICQJU-UHFFFAOYSA-N
Boiling Point:	316.3 °C at 760 mmHg
Density:	1.164 g/cm³
LogP:	2.52220

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[17746-05-3]C11H21ClO
Undecanoyl chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[927676-51-5]C10H6BrNO3
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

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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PMID	Publication Date	Title	Journal
23571415	20130601	Structure-based identification of OATP1B1/3 inhibitors	Molecular pharmacology
17165815	20061215	Assay principle for modulators of protein-protein interactions and its application to non-ATP-competitive ligands targeting protein kinase A	Analytical chemistry

Complexity:	213
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.094294304
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	194.094294304
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1