3-Bromo-5-(tert-butyl)benzoic Acid - CAS 794465-45-5

Catalog:	BB036348
Product Name:	3-Bromo-5-(tert-butyl)benzoic Acid
CAS:	794465-45-5
Synonyms:	3-bromo-5-tert-butylbenzoic acid; 3-bromo-5-tert-butylbenzoic acid

Technical Data

Patents

Computed Properties

IUPAC Name:	3-bromo-5-tert-butylbenzoic acid
Description:	3-Bromo-5-(tert-butyl)benzoic Acid (CAS# 794465-45-5) is a useful research chemical.
Molecular Weight:	257.12
Molecular Formula:	C11H13BrO2
Canonical SMILES:	CC(C)(C)C1=CC(=CC(=C1)C(=O)O)Br
InChI:	InChI=1S/C11H13BrO2/c1-11(2,3)8-4-7(10(13)14)5-9(12)6-8/h4-6H,1-3H3,(H,13,14)
InChI Key:	JWIWYJFPAQCUGT-UHFFFAOYSA-N
Boiling Point:	320.774 °C at 760 mmHg
Density:	1.391 g/cm³
MDL:	MFCD07357307
LogP:	3.44480

Publication Number	Title	Priority Date
US-2020030312-A1	Lactam Compound, Preparation Method and Use thereof	20170328
US-10993938-B2	Lactam compound, preparation method and use thereof	20170328
US-2021008045-A1	Panicinotam derivative, preparation method and use thereof	20170324
US-11040028-B2	Penicinotam derivative, preparation method and use thereof	20170324
EP-3394059-A1	1-(3-tert-butyl-phenyl)-3-(4-([1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-1,2,3,4-tetrahydro- naphthalen-1-yl)-urea derivatives and their use as p38 mapk inhibitors	20151223

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[832741-29-4]
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Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	256.00989
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	256.00989
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8