Basic information
- CAS
17839-66-6- Standard SMILES
C=CCSc1ccccc1C(=O)O- InChIKey
HIRIQIRVZSKIBG-UHFFFAOYSA-N- Molecular formula
- C10H10O2S
- Average molar mass
- 194.25 g/mol
- Monoisotopic mass
- 194.04015073
Names & identifiers
- Preferred name
- 2-Allylsulfanylbenzoic acid
- IUPAC
- 2-prop-2-enylsulfanylbenzoic acid
- English name
- Benzoic acid,2-(2-propen-1-ylthio)-
- Molecular formula
- C10H10O2S
- Molecular weight
- 194.25
Names & synonyms
17839-66-62-allylsulfanylbenzoic acidDTXSID00295151RefChem:255157DTXCID002462892-(prop-2-en-1-ylsulfanyl)benzoic acid2-prop-2-enylsulfanylbenzoic acid2-(2-Propen-1-ylthio)benzoic acidMFCD07368287Benzoic acid, 2-(2-propen-1-ylthio)-2-(allylsulfanyl)benzoic acid2-(Allylthio)benzoic acid
Show more names
Benzoic acid,2-(2-propen-1-ylthio)-
NSC99895allylthiosalicylic acidNCIOpen2_002173SCHEMBL6248402HIRIQIRVZSKIBG-UHFFFAOYSA-NSAA83966NSC-99895AKOS000188117
Database identifiers
- CAS
17839-66-6- PubChem CID
- 264696
- DTXSID
DTXSID00295151- Nikkaji
- J3.504.345D
Properties
Computed structural properties
- XLogP
- 2.6
- 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
- 191
Physicochemical properties
- Melting point
- 113 · 113-114 °C
- Boiling point
- 310.5 · 310.5±35.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 3.5 · 3.50±0.36(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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
常州合晶化工有限公司85528066 13775048983 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
2 records
Compound notes
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