Basic information
- CAS
1527-17-9- Standard SMILES
O=C(O)Cc1ccccc1Sc1ccccc1- InChIKey
JMIYLNQBNSEKAO-UHFFFAOYSA-N- Molecular formula
- C14H12O2S
- Average molar mass
- 244.31 g/mol
- Monoisotopic mass
- 244.05580079
Names & identifiers
- Preferred name
- Acetic acid, (o-(phenylthio)phenyl)-
- IUPAC
- 2-(2-phenylsulfanylphenyl)acetic acid
- English name
- 2-[2-(Phenylthio)phenyl]acetic acid
- Molecular formula
- C14H12O2S
- Molecular weight
- 244.31
Names & synonyms
2-(Phenylthio)phenylacetic acidBenzeneacetic acid, 2-(phenylthio)-2-(Phenylthio)benzeneacetic acidACETIC ACID, (o-(PHENYLTHIO)PHENYL)-BRN 2115692DTXSID80165106RefChem:316331DTXCID8087597Benzeneacetic acid, 2-(phenylthio)-(9CI)1527-17-92-[2-(Phenylthio)Phenyl]Acetic Acid2-(2-(phenylthio)phenyl)acetic acid
Show more names
2-(2-phenylsulfanylphenyl)acetic acid[2-(phenylsulfanyl)phenyl]acetic acid2-[2-(phenylsulfanyl)phenyl]acetic acidMFCD01312192o-(Phenylthio)phenylacetic acid(o-(phenylthio)phenyl)-aceticaci2-(phenylthio)benzeneaceticacid2-(2-(Phenylthio)phenyl)aceticacid
Database identifiers
- CAS
1527-17-9- PubChem CID
- 15211
- DTXSID
DTXSID80165106- ChEMBL
CHEMBL3277066- Nikkaji
- J86.274F
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Melting point
- 123 °C · 123 °C
- Boiling point
- 205 °C · 205 °C(Press: 1.2 Torr)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 4.13 · 4.13±0.10(Predicted)
- Appearance
- Light yellow to yellow Solid
- InChI
- InChI=1S/C14H12O2S/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
- InChIKey
- JMIYLNQBNSEKAO-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=CC=C1SC1=CC=CC=C1
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- 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.
Safety data
- hs_code
- 2930909899
- hazard_code
- Xi
- hazard_note
- Irritant
Chemistry & industry
Applications
Uses2-[2-(phenylthio)phenyl]acetic acid is a carboxylic acid derivative that can be used as a pharmaceutical intermediate.
Suppliers26 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海宣月科技有限公司15216675652 · [email protected]
上海珂华生物科技有限公司021-60455363 18019463053 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
苏州瑞驰医药技术有限公司0512-50152853 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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