CAS
957346-47-3 Purity
96%
957346-47-3 Purity
96%
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Acetic acid,2-[(3,4-dimethoxyphenyl)thio]-
CAS
95735-63-0
Catalog Number
ACM95735630
Category
Other Products
Molecular Weight
228.26
Molecular Formula
C10H12O4S
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Specification
Synonyms
ZINC00131937, CID6928072, 95735-63-0
IUPAC Name
2-(3,4-dimethoxyphenyl)sulfanylacetate
Canonical SMILES
COC1=C(C=C(C=C1)SCC(=O)O)OC
InChI Key
ANVXBTSSFGHHBD-UHFFFAOYSA-M
Boiling Point
376.4ºC at 760mmHg
Melting Point
101-103ºC
Flash Point
181.4ºC
Density
1.29g/cm³
Appearance
white to light beige crystalline powder
Exact Mass
228.04600
Hazard Statements
Xi:Irritant;
H-Bond Acceptor
4
H-Bond Donor
0
Safety Description
S26-S37/39
What is the molecular formula of the compound?
The molecular formula of the compound is C10H12O4S.
What are the synonyms for the compound?
The synonyms for the compound are 2-(3,4-DIMETHOXYPHENYLTHIO)ACETIC ACID, 95735-63-0, 2-((3,4-Dimethoxyphenyl)thio)acetic acid, and (3,4-Dimethoxyphenylthio)acetic acid.
When was the compound created?
The compound was created on July 8, 2005.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 2-(3,4-dimethoxyphenyl)sulfanylacetic acid.
What is the InChI code of the compound?
The InChI code of the compound is InChI=1S/C10H12O4S/c1-13-8-4-3-7(5-9(8)14-2)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12).
What is the InChIKey of the compound?
The InChIKey of the compound is ANVXBTSSFGHHBD-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is COC1=C(C=C(C=C1)SCC(=O)O)OC.
What is the molecular weight of the compound?
The molecular weight of the compound is 228.27 g/mol.
What is the XLogP3 value of the compound?
The XLogP3 value of the compound is 2.2.
Does the compound have any hydrogen bond donor or acceptor count?
Yes, the compound has a hydrogen bond donor count of 1 and a hydrogen bond acceptor count of 5.
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957372-02-0 Purity
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957372-02-0 Purity
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