CAS
923-73-9 Purity
96%
923-73-9 Purity
96%
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3-Chloro-4-methylbenzo[b]thiophene-2-carboxylic acid
CAS
923772-93-4
Catalog Number
ACM923772934
Category
Other Products
Molecular Weight
226.67938
Molecular Formula
C10H7ClO2S
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Specification
Synonyms
3-chloro-4-methylbenzo[b]thiophene-2-carboxylic acid
IUPAC Name
3-chloro-4-methyl-1-benzothiophene-2-carboxylic acid
Canonical SMILES
CC1=C2C(=CC=C1)SC(=C2Cl)C(=O)O
InChI Key
GAPFLTQPRZZYET-UHFFFAOYSA-N
Boiling Point
405.508ºC at 760 mmHg
Flash Point
199.044ºC
Density
1.474g/cm³
Exact Mass
225.98600
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of 3-Chloro-4-methylbenzo[b]thiophene-2-carboxylic acid?
The molecular formula is C10H7ClO2S.
What is the molecular weight of 3-Chloro-4-methylbenzo[b]thiophene-2-carboxylic acid?
The molecular weight is 226.68 g/mol.
What is the IUPAC Name of 3-Chloro-4-methylbenzo[b]thiophene-2-carboxylic acid?
The IUPAC Name is 3-chloro-4-methyl-1-benzothiophene-2-carboxylic acid.
What is the InChIKey of 3-Chloro-4-methylbenzo[b]thiophene-2-carboxylic acid?
The InChIKey is GAPFLTQPRZZYET-UHFFFAOYSA-N.
What is the Canonical SMILES of 3-Chloro-4-methylbenzo[b]thiophene-2-carboxylic acid?
The Canonical SMILES is CC1=C2C(=CC=C1)SC(=C2Cl)C(=O)O.
How many hydrogen bond donor counts does 3-Chloro-4-methylbenzo[b]thiophene-2-carboxylic acid have?
It has 1 hydrogen bond donor count.
What is the topological polar surface area of 3-Chloro-4-methylbenzo[b]thiophene-2-carboxylic acid?
The topological polar surface area is 65.5 Å2.
Is 3-Chloro-4-methylbenzo[b]thiophene-2-carboxylic acid Canonicalized?
Yes, it is canonicalized.
What is the XLogP3-AA value of 3-Chloro-4-methylbenzo[b]thiophene-2-carboxylic acid?
The XLogP3-AA value is 3.8.
How many defined atom stereocenter counts does 3-Chloro-4-methylbenzo[b]thiophene-2-carboxylic acid have?
It has 0 defined atom stereocenter counts.
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