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Basic information
- CAS
1527-12-4- Standard SMILES
O=C(O)c1ccccc1Sc1ccccc1- InChIKey
PMLBXJKQYSENQH-UHFFFAOYSA-N- Molecular formula
- C13H10O2S
- Average molar mass
- 230.28 g/mol
- Monoisotopic mass
- 230.04015056
Names & identifiers
- Preferred name
- 2-(Phenylthio)benzoic acid
- IUPAC
- 2-phenylsulfanylbenzoic acid
- English name
- 2-(phenylthio)benzoic acid
- Molecular formula
- C13H10O2S
- Molecular weight
- 230.28
Names & synonyms
2-(Phenylthio)benzoic acidBenzoic acid, 2-(phenylthio)-2-Carboxydiphenyl sulfideBENZOIC ACID, o-(PHENYLTHIO)-EINECS 216-200-8NSC 40917BRN 2105456DTXSID90617540-10-00-00126 (Beilstein Handbook Reference)RefChem:84868DTXCID5034939216-200-8
Show more names
2-(Phenylthio)BenzoicaciddBenzoic acid,2-(phenylthio)-2-Phenylsulfanylbenzoic acid/2-(phenylthio)benzoic acid
1527-12-42-phenylsulfanylbenzoic acid2-(phenylthio)benzoicacid2-(phenylsulfanyl)benzoic acidMFCD01570453SP7B4APK5RNSC-40917NSC40917
Database identifiers
- CAS
1527-12-4- PubChem CID
- 15210
- DTXSID
DTXSID9061754- ChEMBL
CHEMBL3277065- UNII
- SP7B4APK5R
- EC Number
- 216-200-8
- Nikkaji
- J31.957K
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Melting point
- 167 °C · 167 °C(Solv: ethanol (64-17-5))
- Boiling point
- 342.28 °C · 342.28°C (rough estimate)
- Density
- 1.2647 · 1.2647 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.41 · 3.41±0.36(Predicted)
- FDA UNII
- 7 B4APK5R · SP7B4APK5R
- EPA Substance Registry System
- 2 · Benzoic acid, 2-(phenylthio)- (1527-12-4)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
- TSCA
- TSCA listed
- Toxicity
- 1 gm/kg · mouse,LDLo,intraperitoneal,1gm/kg (1000mg/kg),Journal of Medicinal Chemistry. Vol. 19, Pg. 798, 1976.
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
- tsca
- TSCA listed
- Toxicity
- mouse,LDLo,intraperitoneal,1gm/kg (1000mg/kg),Journal of Medicinal Chemistry. Vol. 19, Pg. 798, 1976.
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-(phenylthio)-: INACTIVE
Suppliers29 total
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
湖南嘉航医药科技有限公司85521272 18229978283 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
成都赛诺宁科技有限公司28-87999436 02887999436 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
北京奕博云天科技有限公司13811826434 · [email protected]
河南威梯希化工科技有限公司0371-53370800 18037197114 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
Related reactions
9 records
Compound notes
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