4-(Cyclopentanesulfonyl)benzoic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
860697-74-1- Standard SMILES
O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1- InChIKey
HILDSQMINZBXHC-UHFFFAOYSA-N- Molecular formula
- C12H14O4S
- Average molar mass
- 254.3 g/mol
- Monoisotopic mass
- 254.0612801
Names & identifiers
- Preferred name
- 4-(Cyclopentanesulfonyl)benzoic acid
- IUPAC
- 4-cyclopentylsulfonylbenzoic acid
- English name
- 4-(cyclopentanesulfonyl)benzoic acid
- Molecular formula
- C12H14O4S
- Molecular weight
- 254.3
Names & synonyms
4-(cyclopentanesulfonyl)benzoic acid860697-74-1RefChem:515726978-845-84-cyclopentylsulfonylbenzoic acid4-(Cyclopentylsulfonyl)benzoic acidSCHEMBL37144504-(Cyclopentylsulfonyl)benzoicacidKJB69774AKOS000183632DB-152896CS-0252586
Show more names
Benzoic acid, 4-(cyclopentylsulfonyl)-
EN300-60863G26703Z295402826
Database identifiers
- CAS
860697-74-1- PubChem CID
- 24701072
- EC Number
- 978-845-8
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 368
Physicochemical properties
- Boiling point
- 481.7 · 481.7±37.0 °C(Predicted)
- Density
- 1.349 · 1.349±0.06 g/cm3(Predicted)
- pka
- 3.51 · 3.51±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…