5-Bromo-3-methylthiophene-2-carbaldehyde - CAS 38239-46-2

Catalog:	BB023594
Product Name:	5-Bromo-3-methylthiophene-2-carbaldehyde
CAS:	38239-46-2
Synonyms:	5-bromo-3-methyl-2-thiophenecarboxaldehyde; 5-bromo-3-methylthiophene-2-carbaldehyde

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Computed Properties

IUPAC Name:	5-bromo-3-methylthiophene-2-carbaldehyde
Description:	5-Bromo-3-methylthiophene-2-carbaldehyde (CAS# 38239-46-2) is a useful research chemical.
Molecular Weight:	205.07
Molecular Formula:	C6H5BrOS
Canonical SMILES:	CC1=C(SC(=C1)Br)C=O
InChI:	InChI=1S/C6H5BrOS/c1-4-2-6(7)9-5(4)3-8/h2-3H,1H3
InChI Key:	NIXUUECXYHZKTI-UHFFFAOYSA-N
LogP:	2.63150

Publication Number	Title	Priority Date
WO-2021002473-A1	Nrf2-activating compound	20190703
WO-2019185580-A1	Organic semiconducting compounds	20180328
CN-112352328-A	Organic semiconductor compound	20180328
US-2021070770-A1	Organic semiconducting compounds	20180328
AU-2015284135-A1	Heteroaryl compounds useful as inhibitors of SUMO activating enzyme	20140701

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	118
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.92445
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	203.92445
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8