2,5-Dichloro-3-methylthiophene - CAS 17249-90-0

Catalog:	BB012829
Product Name:	2,5-Dichloro-3-methylthiophene
CAS:	17249-90-0
Synonyms:	2,5-dichloro-3-methylthiophene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2,5-dichloro-3-methylthiophene
Description:	2,5-Dichloro-3-methylthiophene (CAS# 17249-90-0) is a useful research chemical.
Molecular Weight:	167.06
Molecular Formula:	C5H4Cl2S
Canonical SMILES:	CC1=C(SC(=C1)Cl)Cl
InChI:	InChI=1S/C5H4Cl2S/c1-3-2-4(6)8-5(3)7/h2H,1H3
InChI Key:	BUWSFDLUTRHPBO-UHFFFAOYSA-N
Boiling Point:	185.5 °C at 760 mmHg
Density:	1.3309 g/cm³
MDL:	MFCD00022490
LogP:	3.36330

Publication Number	Title	Priority Date
WO-2021110135-A1	Crystal form as inhibitor of acc1 and acc2, and preparation method therefor and use thereof	20191205
WO-2021110138-A1	Crystal form of thieno[2,3-c]pyridazine-4(1h)-one compound, preparation method therefor and use thereof	20191205
WO-2021097039-A1	Triazole carbamate pyridyl sulfonamides as lpa receptor antagonists and uses thereof	20191115
WO-2020252151-A1	Cot modulators and methods of use thereof	20190614
US-2021061831-A1	Cot modulators and methods of use thereof	20190614

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Related Functional Groups

Thiophenes

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3-Bromo-2,4-dimethylthiophene
[315683-17-1]
Ethyl 2-amino-4-(4-isopropylphenyl)thiophene-3-carboxylate
[40106-16-9]
Ethyl 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
[40106-13-6]
Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
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Ethyl 2-amino-5,6-dihydro-4H-4,7-ethanothieno[2,3-b]pyridine-3-carboxylate

GHS Hazard Statement:	H301 (88.37%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P310, P301+P312, P302+P352, P305+P351+P338, P310, P321, P330, P332+P313, P362, P405, and P501
Signal Word:	Danger

Complexity:	86.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	165.9410767
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	165.9410767
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9