CAS
951963-41-0 Purity
96%
951963-41-0 Purity
96%
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2-Thiophenecarboxylicacid,4-bromo-3-hydroxy-,methyl ester
CAS
95201-93-7
Catalog Number
ACM95201937
Category
Other Products
Molecular Weight
237.07
Molecular Formula
C6H5BrO3S
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Specification
Synonyms
ZINC00082393, CID6803139, 95201-93-7
IUPAC Name
4-bromo-2-[hydroxy(methoxy)methylidene]thiophen-3-one
Canonical SMILES
COC(=O)C1=C(C(=CS1)Br)O
InChI Key
YCTROWLDGFWISA-UHFFFAOYSA-N
Boiling Point
298.1ºC at 760mmHg
Melting Point
79-80ºC
Flash Point
134.1ºC
Density
1.982g/cm³
Exact Mass
235.91400
Hazard Statements
Xi:Irritant;
H-Bond Acceptor
3
H-Bond Donor
1
Safety Description
S26-S37/39
What is the molecular formula of the compound with PubChem CID 2777611?
The molecular formula is C6H5BrO3S.
When was the compound with PubChem CID 2777611 created?
It was created on July 19, 2005.
What is the IUPAC name of the compound with PubChem CID 2777611?
The IUPAC name is methyl 4-bromo-3-hydroxythiophene-2-carboxylate.
What is the InChI of the compound with PubChem CID 2777611?
The InChI is InChI=1S/C6H5BrO3S/c1-10-6(9)5-4(8)3(7)2-11-5/h2,8H,1H3.
What is the CAS number of the compound with PubChem CID 2777611?
The CAS number is 95201-93-7.
What is the molecular weight of the compound with PubChem CID 2777611?
The molecular weight is 237.07 g/mol.
How many hydrogen bond donor counts does the compound with PubChem CID 2777611 have?
It has 1 hydrogen bond donor count.
What is the topological polar surface area of the compound with PubChem CID 2777611?
The topological polar surface area is 74.8 Å^2.
Is the compound with PubChem CID 2777611 canonicalized?
Yes, the compound is canonicalized.
How many rotatable bond counts does the compound with PubChem CID 2777611 have?
It has 2 rotatable bond counts.
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