[(3,4-Dimethoxyphenyl)sulfanyl]acetate
Basic information
- CAS
95735-63-0- Standard SMILES
COc1ccc(SCC(=O)[O-])cc1OC- InChIKey
ANVXBTSSFGHHBD-UHFFFAOYSA-M- Molecular formula
- C10H11O4S-
- Average molar mass
- 227.26 g/mol
- Monoisotopic mass
- 227.037805
Names & identifiers
- Preferred name
- [(3,4-Dimethoxyphenyl)sulfanyl]acetate
- IUPAC
- 2-(3,4-dimethoxyphenyl)sulfanylacetate
- English name
- 2-(3,4-Dimethoxyphenylthio)acetic acid
- Molecular formula
- C10H12O4S
- Molecular weight
- 228.26
Names & synonyms
DTXSID00914830[(3,4-Dimethoxyphenyl)sulfanyl]acetate2-[(3,4-dimethoxyphenyl)thio]acetate2-(3,4-Dimethoxyphenylthio)acetic acid(3,4-Dimethoxyphenylthio)acetic acid, 97%2-(3,4-Dimethoxyphenylthio)acetic acid,97%[(3,4-dimethoxyphenyl)sulfanyl]acetic acidAcetic acid, 2-[(3,4-dimethoxyphenyl)thio]-2-[(3,4-dimethoxyphenyl)sulfanyl]acetic acid
Database identifiers
- CAS
95735-63-0- PubChem CID
- 6928072
- DTXSID
DTXSID00914830
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- -1
- Complexity
- 204
Physicochemical properties
- Melting point
- 99 · 99-104 °C
- Boiling point
- 376.4 · 376.4±42.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 3.34 · 3.34±0.10(Predicted)
- CAS DataBase Reference
- 95735 · 95735-63-0(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 37 · 37/39-26
- Hazard Note
- Irritant
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 37/39-26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Suppliers
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Related reactions
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Compound notes
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