4-Bromo-2-thiophenecarboxylic acid - CAS 16694-18-1

Name: 4-Bromo-2-thiophenecarboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB012336
Product Name:	4-Bromo-2-thiophenecarboxylic acid
CAS:	16694-18-1
Synonyms:	4-bromo-2-thiophenecarboxylic acid; 4-bromothiophene-2-carboxylic acid

Technical Data

IUPAC Name:	4-bromothiophene-2-carboxylic acid
Description:	4-Bromo-2-thiophenecarboxylic Acid, can be used as an intermediate for the synthesis of N-(4-Bromo-2-thienyl)-carbamic Acid 1,1-Dimethylethyl Ester (B688120). The studies also shown that it can also have potency to act as a novel d-Amino Acid Oxidase (DAO)Inhibitors.
Molecular Weight:	207.05
Molecular Formula:	C5H3BrO2S
Canonical SMILES:	C1=C(SC=C1Br)C(=O)O
InChI:	InChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)
InChI Key:	HJZFPRVFLBBAMU-UHFFFAOYSA-N
Boiling Point:	323.742 °C at 760 mmHg
Purity:	98 %
Density:	1.924 g/cm³
LogP:	2.20880

GHS Hazard Statement:	H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2014177982-A1	Enhancer of zeste homolog 2 inhibitors	20130430
EP-2881497-A1	Electrosilver plating fluid	20120731
EP-2857400-A1	Heterocyclic compound	20120601
US-2015141406-A1	Heterocyclic compound	20120601
US-2016251352-A1	Heterocyclic compound	20120601

Complexity:	128
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	205.90371
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	205.90371
Rotatable Bond Count:	1
Topological Polar Surface Area:	65.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2