2-Bromo-4-(tert-butyl)benzoic Acid - CAS 6332-96-3

Catalog:	BB032100
Product Name:	2-Bromo-4-(tert-butyl)benzoic Acid
CAS:	6332-96-3
Synonyms:	2-bromo-4-tert-butylbenzoic acid; 2-bromo-4-tert-butylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-bromo-4-tert-butylbenzoic acid
Description:	2-Bromo-4-(tert-butyl)benzoic Acid (CAS# 6332-96-3) is a useful research chemical compound.
Molecular Weight:	257.12
Molecular Formula:	C11H13BrO2
Canonical SMILES:	CC(C)(C)C1=CC(=C(C=C1)C(=O)O)Br
InChI:	InChI=1S/C11H13BrO2/c1-11(2,3)7-4-5-8(10(13)14)9(12)6-7/h4-6H,1-3H3,(H,13,14)
InChI Key:	ZLTIYXKXOZKGDG-UHFFFAOYSA-N
Boiling Point:	310.6 °C at 760 mmHg
Density:	1.391 g/cm³
LogP:	3.44480

Publication Number	Title	Priority Date
US-9896467-B1	Organic compound with tetrahedral-like geometry	20161207
TW-201713617-A	Modulators of cystic fibrosis transmembrane conductance regulator	20151006
CN-107690281-A	Cystic fibrosis transmembrance regulator conditioning agent	20141006
EP-3203840-A1	Modulators of cystic fibrosis transmembrane conductance regulator	20141006
US-10258624-B2	Modulators of cystic fibrosis transmembrane conductance regulator	20141006

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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:	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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.8