Basic information
- CAS
172961-00-1- Standard SMILES
Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1- InChIKey
QUHWKSKVSOZEHX-UHFFFAOYSA-N- Molecular formula
- C9H6F7NS
- Average molar mass
- 293.21 g/mol
- Monoisotopic mass
- 293.01091773
Names & identifiers
- Preferred name
- 4-(Heptafluoropropylthio)aniline
- IUPAC
- 4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
- English name
- 4-(Heptafluoropropylthio)aniline
- Molecular formula
- C9H6F7NS
- Molecular weight
- 293.2
Names & synonyms
4-(HEPTAFLUOROPROPYLTHIO)ANILINE172961-00-14-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilineMFCD01074364AGN-PC-0KBL5BSCHEMBL6982124-((Perfluoropropyl)thio)anilineDTXSID003660124-(heptafluoro-n-propylthio)aniline4-(heptafluoro-n-propylthio) aniline4-[(heptafluoropropyl)sulfanyl]anilineAKOS002662831
Show more names
IFLAB-BB F1952-0002
Database identifiers
- CAS
172961-00-1- PubChem CID
- 2052609
- DTXSID
DTXSID00366012- Nikkaji
- J614.050E
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Boiling point
- 40 · 40-42°C 0,04mm
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety data
- risk_code
- 20/21/22-36/37/38
- safety_code
- 26-36/37/39
Chemistry & industry
Suppliers1 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Related reactions
9 records
Compound notes
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