3-methoxy-4-t-butylbenzoic acid - CAS 79822-46-1

Catalog:	BB036413
Product Name:	3-methoxy-4-t-butylbenzoic acid
CAS:	79822-46-1
Synonyms:	4-tert-butyl-3-methoxybenzoic acid; 4-tert-butyl-3-methoxybenzoic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-tert-butyl-3-methoxybenzoic acid
Description:	3-methoxy-4-t-butylbenzoic acid (CAS# 79822-46-1) is a useful research chemical.
Molecular Weight:	208.25
Molecular Formula:	C12H16O3
Canonical SMILES:	CC(C)(C)C1=C(C=C(C=C1)C(=O)O)OC
InChI:	InChI=1S/C12H16O3/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)15-4/h5-7H,1-4H3,(H,13,14)
InChI Key:	CSJQLIMNCLFPLZ-UHFFFAOYSA-N
Boiling Point:	334.7 °C at 760 mmHg
Melting Point:	150-152 °C
Purity:	95 %
Density:	1.08 g/cm³
Appearance:	White solid
MDL:	MFCD06656116
LogP:	2.69090

Publication Number	Title	Priority Date
WO-2021014166-A1	Pyridine derivatives as tmem16a modulators for use in the treatment of respiratory conditions	20190724
TW-201940462-A	Compound	20180126
CN-111683926-A	Compound (I)	20180126
KR-20200116918-A	compound	20180126
US-2020361871-A1	Compounds	20180126

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1427004-19-0]
DBCO-PEG4-NHS ester
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

GHS Hazard Statement:	H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]; H411 (97.44%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement:	P264, P270, P273, P301+P317, P330, P391, and P501
Signal Word:	Warning

Complexity:	230
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	208.109944368
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	208.109944368
Rotatable Bond Count:	3
Topological Polar Surface Area:	46.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1