3-(Methanesulfinylmethyl)benzoic acid
Basic information
- CAS
956332-98-2- Standard SMILES
CS(=O)Cc1cccc(C(=O)O)c1- InChIKey
HNKXRQQFQWARSQ-UHFFFAOYSA-N- Molecular formula
- C9H10O3S
- Average molar mass
- 198.24 g/mol
- Monoisotopic mass
- 198.03506535
Names & identifiers
- Preferred name
- 3-(Methanesulfinylmethyl)benzoic acid
- IUPAC
- 3-(methylsulfinylmethyl)benzoic acid
Names & synonyms
3-(methanesulfinylmethyl)benzoic acid956332-98-2RefChem:495355827-367-73-(methylsulfinylmethyl)benzoic acid3-[(methylsulfinyl)methyl]benzoic acid3-((methylsulfinyl)methyl)benzoic acid3-(methanesulfinylmethyl)benzoicacidGNB33298MFCD07847879AKOS000119199NCGC00328323-01
Show more names
AS-94843CS-0241885EN300-24008G37195AB01323970-02Z168796498
Database identifiers
- CAS
956332-98-2- PubChem CID
- 9106675
- EC Number
- 827-367-7
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 73.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 215
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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