Basic information
- CAS
4785-66-4- Standard SMILES
O=C(O)CC1CCS(=O)(=O)C1- InChIKey
BWWAVFYRWZYKFE-UHFFFAOYSA-N- Molecular formula
- C6H10O4S
- Average molar mass
- 178.21 g/mol
- Monoisotopic mass
- 178.02997997
Names & identifiers
- Preferred name
- 2-(1,1-Dioxo-1lambda6-thiolan-3-yl)acetic acid
- IUPAC
- 2-(1,1-dioxothiolan-3-yl)acetic acid
- English name
- (1,1-Dioxidotetrahydrothien-3-yl)acetic acid
- Molecular formula
- C6H10O4S
- Molecular weight
- 178.21
Names & synonyms
2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetic acidRefChem:450231854-687-44785-66-42-(1,1-Dioxidotetrahydrothiophen-3-yl)acetic acid(1,1-dioxidotetrahydro-3-thienyl)acetic acidMFCD000471032-(1,1-dioxothiolan-3-yl)acetic acid(1,1-dioxidotetrahydrothien-3-yl)acetic acid3-SULFOLANYL ACETIC ACID(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-acetic acidF1294-0104
Show more names
3-(Carboxymethyl)-tetrahydrothiophen-1,1-dioxid(1,1-dioxidotetrahydro-3-thienyl)acetic acid(SALTDATA: FREE)
(1,1-dioxidotetrahydrothiophen-3-yl)acetic acidMLS0000705743-Thiopheneacetic acid, tetrahydro-, 1,1-dioxideSCHEMBL3531457CHEMBL1550213DTXSID70349594HMS1678D09HMS2370B16
Database identifiers
- CAS
4785-66-4- PubChem CID
- 654641
- DTXSID
DTXSID70349594- ChEMBL
CHEMBL1550213
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Melting point
- 88.5 · 88.5-89.5 °C
- Boiling point
- 464.6 · 464.6±18.0 °C(Predicted)
- Density
- 1.397 · 1.397±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.32 · 4.32±0.10(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Suppliers9 total
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
常州稀亚生物科技有限公司13775267187 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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