(4-Tolylsulphonyl)acetic acid
Basic information
- CAS
3937-96-0- Standard SMILES
Cc1ccc(S(=O)(=O)CC(=O)O)cc1- InChIKey
AQDHXMBUTDLAMD-UHFFFAOYSA-N- Molecular formula
- C9H10O4S
- Average molar mass
- 214.24 g/mol
- Monoisotopic mass
- 214.02997997
Names & identifiers
- Preferred name
- (4-Tolylsulphonyl)acetic acid
- IUPAC
- 2-(4-methylphenyl)sulfonylacetic acid
- English name
- 4-TOLUENESULFONYLACETIC ACID
- Molecular formula
- C9H10O4S
- Molecular weight
- 214.24
Names & synonyms
(4-Tolylsulphonyl)acetic acidRefChem:4031293937-96-02-tosylacetic acid4-Toluenesulfonylacetic acid4-Toluenesulphonylacetic acid[(4-methylphenyl)sulfonyl]acetic acidTosylacetic acidp-toluenesulphonylacetic acid2-(p-Toluenesulfonyl)acetic Acidp-toluenesulfonylacetic acidMFCD00021764
Show more names
AKOS BBS-00002846RARECHEM AL BO 0425OTAVA-BB BB71197500903-Toluenesulfonylaceticacid
2-(4-methylphenyl)sulfonylacetic acidDelta-9,11-promestrieneAcetic acid, [(4-methylphenyl)sulfonyl]-2-(4-methylbenzenesulfonyl)acetic acid((4-methylphenyl)sulfonyl)acetic acidYID78NF77O2-(4-toluenesulfonyl)acetic acidDTXSID80192573
Database identifiers
- CAS
3937-96-0- PubChem CID
- 77538
- DTXSID
DTXSID80192573- UNII
- YID78NF77O
- EC Number
- 223-518-0
- Nikkaji
- J217.776E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Melting point
- 117 °C · 117 °C
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Light yellow to Dark green
- Water Solubility
- Insoluble in water.
- BRN
- 2331311 · 2331311
- InChI
- InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
- InChIKey
- AQDHXMBUTDLAMD-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CS(C1=CC=C(C)C=C1)(=O)=O
- CAS DataBase Reference
- 3937 · 3937-96-0(CAS DataBase Reference)
- FDA UNII
- 78 NF77O · YID78NF77O
- 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
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- HS Code
- 2930.9 · 2930.90.2900
- HazardClass
- 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.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2930.90.2900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Usesp-Toluenesulfonylacetic acid is used as pharmaceuticals intermediates.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
1 records
Compound notes
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