Basic information
- CAS
142576-91-8- Standard SMILES
O=C(O)c1c(F)ccc(S(=O)(=O)Cl)c1F- InChIKey
QOVXKOPZKHCCHN-UHFFFAOYSA-N- Molecular formula
- C7H3ClF2O4S
- Average molar mass
- 256.61 g/mol
- Monoisotopic mass
- 255.9408637
Names & identifiers
- Preferred name
- 3-(Chlorosulfonyl)-2,6-difluorobenzoic acid
- IUPAC
- 3-chlorosulfonyl-2,6-difluorobenzoic acid
- English name
- 3-Chlorosulfonyl-2,6-difluoro-benzoic acid
- Molecular formula
- C7H3ClF2O4S
- Molecular weight
- 256.61
Names & synonyms
3-(chlorosulfonyl)-2,6-difluorobenzoic acidRefChem:494700875-382-2142576-91-83-chlorosulfonyl-2,6-difluorobenzoic acid3-Chlorosulfonyl-2,6-difluoro-benzoic acidBenzoic acid, 3-(chlorosulfonyl)-2,6-difluoro-MFCD03030334C7H3ClF2O4SBenzoic acid, 3-chlorosulfonyl-2,6-difluoro-SCHEMBL3524188DTXSID60391264
Show more names
ALBB-020718STR07500AC4202STK985633AKOS000122268SY0411943-(chlorosulfonyl)-2,6-difluorobenzoicacidCS-0446392
Database identifiers
- CAS
142576-91-8- PubChem CID
- 3304796
- DTXSID
DTXSID60391264- EC Number
- 875-382-2
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Boiling point
- 374.4 · 374.4±42.0 °C(Predicted)
- Density
- 1.745 · 1.745±0.06 g/cm3(Predicted)
- pka
- 1.14 · 1.14±0.10(Predicted)
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, 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
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- Hazard statements
- H302-H314
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Suppliers8 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
西安峥鎏生物科技有限公司15594552852 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海研邦医药科技有限公司15618536883 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
12 records
Compound notes
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