CAS
90842-73-2 Purity
96%
90842-73-2 Purity
96%
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4-Mercaptocinnamic acid methyl ester
CAS
90843-37-1
Catalog Number
ACM90843371
Category
Other Products
Molecular Weight
194.25
Molecular Formula
C10H10O2S
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Specification
Synonyms
3-(4-Mercaptophenyl)-2-propenoic Acid Methyl Ester; p-Mercapto-cinnamic Acid Methyl Ester;
IUPAC Name
methyl 3-(4-sulfanylphenyl)prop-2-enoate
Canonical SMILES
COC(=O)C=CC1=CC=C(C=C1)S
InChI Key
PTHBLFORUKMDES-UHFFFAOYSA-N
Boiling Point
321.2ºC at 760 mmHg
Flash Point
222.3ºC
Density
1.191g/cm³
Exact Mass
194.04000
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of 4-Mercaptocinnamic acid methyl ester?
The molecular formula is C10H10O2S.
What are the synonyms of 4-Mercaptocinnamic acid methyl ester?
The synonyms are 4-MERCAPTOCINNAMIC ACID METHYL ESTER, 90843-37-1, SCHEMBL3031797, and AKOS006276285.
What is the molecular weight of 4-Mercaptocinnamic acid methyl ester?
The molecular weight is 194.25 g/mol.
What is the IUPAC name of 4-Mercaptocinnamic acid methyl ester?
The IUPAC name is methyl (E)-3-(4-sulfanylphenyl)prop-2-enoate.
What is the InChI of 4-Mercaptocinnamic acid methyl ester?
The InChI is InChI=1S/C10H10O2S/c1-12-10(11)7-4-8-2-5-9(13)6-3-8/h2-7,13H,1H3/b7-4+.
What is the InChIKey of 4-Mercaptocinnamic acid methyl ester?
The InChIKey is PTHBLFORUKMDES-QPJJXVBHSA-N.
What is the canonical SMILES of 4-Mercaptocinnamic acid methyl ester?
The canonical SMILES is COC(=O)C=CC1=CC=C(C=C1)S.
What is the isomeric SMILES of 4-Mercaptocinnamic acid methyl ester?
The isomeric SMILES is COC(=O)/C=C/C1=CC=C(C=C1)S.
What is the XLogP3 value of 4-Mercaptocinnamic acid methyl ester?
The XLogP3 value is 2.8.
Is 4-Mercaptocinnamic acid methyl ester a canonicalized compound?
Yes, 4-Mercaptocinnamic acid methyl ester is a canonicalized compound.
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