2-(tert-Butyl)benzoic Acid - CAS 1077-58-3

Catalog:	BB002126
Product Name:	2-(tert-Butyl)benzoic Acid
CAS:	1077-58-3
Synonyms:	2-tert-butylbenzoic acid; 2-tert-butylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-tert-butylbenzoic acid
Description:	2-(tert-Butyl)benzoic Acid (CAS# 1077-58-3) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	178.23
Molecular Formula:	C11H14O2
Canonical SMILES:	CC(C)(C)C1=CC=CC=C1C(=O)O
InChI:	InChI=1S/C11H14O2/c1-11(2,3)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChI Key:	ZDFKSZDMHJHQHS-UHFFFAOYSA-N
Boiling Point:	283.8 °C at 760 mmHg
Density:	1.056 g/cm³
MDL:	MFCD09258829
LogP:	2.68230

Publication Number	Title	Priority Date
CN-113087610-A	P-tert-butyl benzoic acid preparation system	20210414
CN-113087611-A	Synthesis process of p-tert-butyl benzoic acid	20210414
CN-113045948-A	Preparation method of water-based acrylic amino baking paint	20210412
JP-2020172666-A	Manufacturing method of rosin-modified alkyd resin	20200730
CN-111690293-A	Resin for washable glass temporary protection ink and preparation method thereof	20200527

PMID	Publication Date	Title	Journal
19623399	20090814	Molecular recognition in Mn-catalyzed C-H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective	Dalton transactions (Cambridge, England : 2003)

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.099379685
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.099379685
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8