CAS
96232-39-2 Purity
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96232-39-2 Purity
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2-Thiophenecarboxylicacid,4,5-dibromo-3-hydroxy-,methyl ester
CAS
96232-71-2
Catalog Number
ACM96232712
Category
Other Products
Molecular Weight
315.97
Molecular Formula
C6H4Br2O3S
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Specification
Synonyms
METHYL 4,5-DIBROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLATE;4,5-DIBROMO-3-HYDROXYTHIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
IUPAC Name
4,5-dibromo-2-[hydroxy(methoxy)methylidene]thiophen-3-one
Canonical SMILES
COC(=O)C1=C(C(=C(S1)Br)Br)O
InChI Key
YZPNGCXFJCPJSV-UHFFFAOYSA-N
Boiling Point
321.6ºC at 760mmHg
Melting Point
125-128ºC
Flash Point
148.3ºC
Density
2.394g/cm³
Exact Mass
313.82500
H-Bond Acceptor
3
H-Bond Donor
1
Safety Description
26-36/37/39
What is the molecular formula of the compound?
The molecular formula of the compound is C6H4Br2O3S.
What is the molecular weight of the compound?
The molecular weight of the compound is 315.97 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C6H4Br2O3S/c1-11-6(10)4-3(9)2(7)5(8)12-4/h9H,1H3.
What is the InChIKey of the compound?
The InChIKey of the compound is BRIPHJFDXWRHAV-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is COC(=O)C1=C(C(=C(S1)Br)Br)O.
What is the CAS number of the compound?
The CAS number of the compound is 96232-71-2.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 3.7.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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CAS
96232-41-6 Purity
96%
96232-41-6 Purity
96%
