Basic information
- CAS
1122-97-0- Standard SMILES
CSc1ccc(S)cc1- InChIKey
KYMOWQQIZINTJZ-UHFFFAOYSA-N- Molecular formula
- C7H8S2
- Average molar mass
- 156.3 g/mol
- Monoisotopic mass
- 156.0067426
Names & identifiers
- Preferred name
- 4-(Methylsulfanyl)thiophenol
- IUPAC
- 4-methylsulfanylbenzenethiol
- English name
- 4-(METHYLTHIO)THIOPHENOL
- Molecular formula
- C7H8S2
- Molecular weight
- 156.27
Names & synonyms
4-(Methylthio)benzenethiol4-(Methylsulfanyl)thiophenolRefChem:516376626-618-64-(Methylthio)thiophenol1122-97-04-methylsulfanylbenzenethiolMFCD000827704-(methylsulfanyl)benzene-1-thiol4-Methylthiothiophenol4-Methylthio thiophenol4-(Methylsulfanyl)benzenethiol
Show more names
4-(METHYLTHIO)THIOPH4-Methy Ithio thiophenol4-Mehyl Ithio Thiophenolp-(Methylthio)thiophenol4-(methylmercapto)thiophenol4-(Methylthio)benzenethiol>
4-Mercaptothioanisolep-methylthiothiophenol4-methylthio-thiophenol4-Methylthiobenzenethiol4-(Methylthio)-benzenethiol4-methylsulfanyl-benzenethiolSCHEMBL487511SCHEMBL543729
Database identifiers
- CAS
1122-97-0- PubChem CID
- 136896
- DTXSID
DTXSID90149957- EC Number
- 626-618-6
- Nikkaji
- J1.090.763B
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 75
Physicochemical properties
- Melting point
- 19 · 19-23 °C
- Boiling point
- 116 · 116-117°C 3mm
- Density
- 1.19 · 1.19
- refractive index
- 1.653 · 1.6530
- Flash point
- 230 °F · >230 °F
- form
- clear liquid
- pka
- 6.37 · 6.37±0.10(Predicted)
- color
- Colorless to Light yellow
- Sensitive
- Air Sensitive
- BRN
- 1931500 · 1931500
- InChI
- InChI=1S/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
- InChIKey
- KYMOWQQIZINTJZ-UHFFFAOYSA-N
- SMILES
- C1(S)=CC=C(SC)C=C1
- CAS DataBase Reference
- 1122 · 1122-97-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 8 · GHS08
Safety & regulation
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 2810
- hs_code
- 2930909899
- risk_code
- 36-43
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- Xi
- safety_code
- 26-36/37
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H319-H334
- Hazard Classifications
- Eye Irrit. 2Resp. Sens. 1
- Precautionary statements
- P261-P305+P351+P338-P342+P311
Chemistry & industry
Suppliers71 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海隆盛化工有限公司
Related reactions
14 records
Compound notes
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