Carbamic acid, methyl-, p-(methylthio)phenyl ester
Basic information
- CAS
3938-34-9- Standard SMILES
CNC(=O)Oc1ccc(SC)cc1- InChIKey
YOTYFRXWCPGNJX-UHFFFAOYSA-N- Molecular formula
- C9H11NO2S
- Average molar mass
- 197.26 g/mol
- Monoisotopic mass
- 197.05104977
Overview
See also: 4-(Methylthio)phenyl N-methylcarbamate (annotation moved to).
Names & identifiers
- Preferred name
- Carbamic acid, methyl-, p-(methylthio)phenyl ester
- IUPAC
- (4-methylsulfanylphenyl) N-methylcarbamate
- English name
- 4-(Methylthio)phenyl N-methylcarbamate
- Molecular formula
- C9H11NO2S
- Molecular weight
- 197.25
Names & synonyms
3938-34-9Carbamic acid, methyl-, p-(methylthio)phenyl ester4-(METHYLTHIO)PHENYL METHYLCARBAMATE4-(methylsulfanyl)phenyl methylcarbamatep-(Methylthio)phenyl methylcarbamateCHEMBL2288484SCHEMBL15697694DTXSID20192577NSC121664AKOS024338080NSC 121664NSC-121664
Show more names
4-(Methylthio)phenyl N-methylcarbamatePhenol, 4-(methylthio)-, 1-(N-methylcarbamate)
Database identifiers
- CAS
3938-34-9- PubChem CID
- 77542
- DTXSID
DTXSID20192577- ChEMBL
CHEMBL2288484- Nikkaji
- J747.746E
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 167
Experimental & physicochemical properties
LogP1.92
Physicochemical properties
- Melting point
- 81 · 81-82.5 °C
- Boiling point
- 294.8 · 294.8±32.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 12.22 · 12.22±0.46(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
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
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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