3-[(4-Chlorobenzyl)thio]propanoic acid
Basic information
- CAS
7031-26-7- Standard SMILES
O=C(O)CCSCc1ccc(Cl)cc1- InChIKey
AJQDHOFKHIZLBA-UHFFFAOYSA-N- Molecular formula
- C10H11ClO2S
- Average molar mass
- 230.71 g/mol
- Monoisotopic mass
- 230.0168285
Names & identifiers
- Preferred name
- 3-[(4-Chlorobenzyl)thio]propanoic acid
- IUPAC
- 3-[(4-chlorophenyl)methylsulfanyl]propanoic acid
- English name
- 3-[(4-chlorobenzyl)thio]propanoic acid
- Molecular formula
- C10H11ClO2S
- Molecular weight
- 230.71
Names & synonyms
3-[(4-Chlorobenzyl)thio]propanoic acid7031-26-73-[(4-chlorophenyl)methylsulfanyl]propanoic acidPropanoic acid, 3-[[(4-chlorophenyl)methyl]thio]-3-{[(4-CHLOROPHENYL)METHYL]SULFANYL}PROPANOIC ACID3-((4-Chlorobenzyl)thio)propanoic acidChemDiv3_014285DTXSID301247709HMS1513J07ALBB-019997AKOS000192616IDI1_030083
Show more names
3-[(4-chlorobenzyl)thio]propionic acid
NCGC00342458-01EU-0033314ST509885313-[(4-chlorophenyl)methylthio]propanoic acid3-[[(4-Chlorophenyl)methyl]thio]propanoic acidAB01334309-02
Database identifiers
- CAS
7031-26-7- PubChem CID
- 4095286
- DTXSID
DTXSID301247709
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Melting point
- 7 · 7-9 °C
- Boiling point
- 381.4 · 381.4±27.0 °C(Predicted)
- Density
- 1.312 · 1.312±0.06 g/cm3(Predicted)
- pka
- 4.33 · 4.33±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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