Basic information
- CAS
21213-10-5- Standard SMILES
CCCSc1ccccc1C(=O)O- InChIKey
MNTQKBRBPNZLPM-UHFFFAOYSA-N- Molecular formula
- C10H12O2S
- Average molar mass
- 196.27 g/mol
- Monoisotopic mass
- 196.05580079
Names & identifiers
- Preferred name
- 2-(Propylsulfanyl)benzoic acid
- IUPAC
- 2-propylsulfanylbenzoic acid
- English name
- 2-(Propylsulfanyl)benzoic acid
- Molecular formula
- C10H12O2S
- Molecular weight
- 196.27
Names & synonyms
2-(propylsulfanyl)benzoic acidRefChem:462061960-297-62-(propylthio)benzoic acid21213-10-52-propylsulfanylbenzoic acidbenzoic acid, 2-(propylthio)-MFCD027292292-(n-Propylthio)benzoic acidNSC1009392-propylthiobenzoic acid2-(propylthio)benzoicacid
Show more names
S-propyl thiosalicylic acidNCIOpen2_001717SCHEMBL6779779DTXSID90295281MNTQKBRBPNZLPM-UHFFFAOYSA-NALBB-009435BBL000368STK288480
Database identifiers
- CAS
21213-10-5- PubChem CID
- 265125
- DTXSID
DTXSID90295281- EC Number
- 960-297-6
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- HS Code
- 2930909899 · 2930909899
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
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)
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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (50%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)
Safety data
- hs_code
- 2930909899
Chemistry & industry
Suppliers5 total
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
2 records
Compound notes
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