2-((2,5-Dimethylphenyl)sulfanyl)acetic acid
Basic information
- CAS
15310-87-9- Standard SMILES
Cc1ccc(C)c(SCC(=O)O)c1- InChIKey
PTOYIPIESDHKSH-UHFFFAOYSA-N- Molecular formula
- C10H12O2S
- Average molar mass
- 196.27 g/mol
- Monoisotopic mass
- 196.05580079
Names & identifiers
- Preferred name
- 2-((2,5-Dimethylphenyl)sulfanyl)acetic acid
- IUPAC
- 2-(2,5-dimethylphenyl)sulfanylacetic acid
- English name
- (2,5-DIMETHYL-PHENYLSULFANYL)-ACETIC ACID
- Molecular formula
- C10H12O2S
- Molecular weight
- 196.27
Names & synonyms
2-[(2,5-dimethylphenyl)sulfanyl]acetic acid2-((2,5-dimethylphenyl)thio)acetic acidAcetic acid, [(2,5-dimethylphenyl)thio]-Acetic acid, ((2,5-dimethylphenyl)thio)-Acetic acid, 2-((2,5-dimethylphenyl)thio)-2-[(2,5-Dimethylphenyl)thio]acetic acid2-((2,5-Dimethylphenyl)sulfanyl)acetic acidAcetic acid, 2-[(2,5-dimethylphenyl)thio]-RefChem:447553896-984-115310-87-9(2,5-Dimethyl-phenylsulfanyl)-acetic acid
Show more names
2-(2,5-dimethylphenyl)sulfanylacetic acid[(2,5-dimethylphenyl)sulfanyl]acetic acidMFCD00727950F0020-1756(2,5-Xylylthio)acetic acidIFLab1_000165SCHEMBL4413652DTXSID8065876
Database identifiers
- CAS
15310-87-9- PubChem CID
- 84869
- DTXSID
DTXSID8065876- EC Number
- 896-984-1
- Nikkaji
- J25.207G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Melting point
- 71 · 71-72 °C(Solv: hexane (110-54-3))
- Boiling point
- 321.4 · 321.4±37.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 3.79 · 3.79±0.10(Predicted)
- EPA Substance Registry System
- Acetic acid, [(2,5-dimethylphenyl)thio]- (15310-87-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-[(2,5-dimethylphenyl)thio]-: INACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
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Compound notes
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