Basic information
- CAS
3959-23-7- Standard SMILES
O=C(O)CS(=O)(=O)c1ccccc1- InChIKey
YTEFAALYDTWTLB-UHFFFAOYSA-N- Molecular formula
- C8H8O4S
- Average molar mass
- 200.21 g/mol
- Monoisotopic mass
- 200.01432991
Names & identifiers
- Preferred name
- (Phenylsulfonyl)acetic acid
- IUPAC
- 2-(benzenesulfonyl)acetic acid
- English name
- (PHENYLSULPHONYL)ACETIC ACID
- Molecular formula
- C8H8O4S
- Molecular weight
- 200.21
Names & synonyms
3959-23-7(phenylsulfonyl)acetic acidDTXSID10275641RefChem:1051025DTXCID601988112-(phenylsulfonyl)acetic acid2-(benzenesulfonyl)acetic acid(Phenylsulphonyl)acetic acidPhenylsulfonylacetic acidAcetic acid, (phenylsulfonyl)-benzenesulfonyl-acetic acid(benzenesulfonyl)acetic acid
Show more names
AKOS BC-3141AKOS BBS-00002853IFLAB-BB F2109-0039RARECHEM AL BO 02222-Phenylsulfonylethanoic acid(Phenylsulfonyl)aceticacid,97%
MFCD000250422-(phenylsulphonyl)acetic acid2-(Phenylsulfonyl)-acetic acidNSC32353benzenesulfonylacetic acid(phenylsulfonyl)aceticacidphenyl sulfonylacetic acidSCHEMBL270706
Database identifiers
- CAS
3959-23-7- PubChem CID
- 59543
- DTXSID
DTXSID10275641- EC Number
- 670-375-9
- Nikkaji
- J265.511J
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Melting point
- 112 °C · 112 °C
- Boiling point
- 452.2 · 452.2±37.0 °C(Predicted)
- Density
- 1.406 · 1.406±0.06 g/cm3(Predicted)
- form
- powder
- pka
- 1 · pK1:2.44 (25°C)
- color
- Pale Grey
- BRN
- 2504376 · 2504376
- CAS DataBase Reference
- 3959 · 3959-23-7(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
- 26 · 26-36
- 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 6 reports by companies from 3 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
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses(Phenylsulfonyl)acetic acid is used as pharmaceutical intermediates.
Suppliers50 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
常州稀亚生物科技有限公司13775267187 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
上海钰康生物科技有限公司18939844854 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
Related reactions
32 records
Compound notes
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