Basic information
- CAS
178817-11-3- Standard SMILES
CSc1ccc(-c2ccccc2N)cc1- InChIKey
XHACECRHUMLJDO-UHFFFAOYSA-N- Molecular formula
- C13H13NS
- Average molar mass
- 215.32 g/mol
- Monoisotopic mass
- 215.07687042
Names & identifiers
- Preferred name
- 2-[4-(Methylsulfanyl)phenyl]aniline
- IUPAC
- 2-(4-methylsulfanylphenyl)aniline
- English name
- 4'-Methylsulfanyl-biphenyl-2-ylamine
- Molecular formula
- C13H13NS
- Molecular weight
- 215.31
Names & synonyms
2-[4-(Methylsulfanyl)phenyl]aniline178817-11-34'-Methylsulfanyl-biphenyl-2-ylamine2-(4-methylsulfanylphenyl)aniline4'-(Methylthio)-[1,1'-biphenyl]-2-amineMFCD041174064'-(Methylthio)[1,1'-biphenyl]-2-amine4'-(methylsulfanyl)[1,1'-biphenyl]-2-amineSCHEMBL3970632-(4-methylthiophenyl)anilineDTXSID60375009XHACECRHUMLJDO-UHFFFAOYSA-N
Show more names
AKOS BAR-13354′-(Methylthio)[1,1′-biphenyl]-2-amine[1,1'-Biphenyl]-2-amine, 4'-(methylthio)-
AKOS004118805SB78985BS-27392CS-0206623F0208184 inverted exclamation marka-(Methylthio)[1,1 inverted exclamation marka-biphenyl]-2-amine
Database identifiers
- CAS
178817-11-3- PubChem CID
- 2760069
- DTXSID
DTXSID60375009
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Boiling point
- 368.5 · 368.5±25.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- pka
- 3.67 · 3.67±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers3 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
Related reactions
2 records
Compound notes
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