1-Chloro-4-(methylthio)-2-nitrobenzene
Basic information
- CAS
1199-36-6- Standard SMILES
CSc1ccc(Cl)c([N+](=O)[O-])c1- InChIKey
UFLRXTNPCRROEB-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO2S
- Average molar mass
- 203.65 g/mol
- Monoisotopic mass
- 202.9807773
Names & identifiers
- Preferred name
- 1-Chloro-4-(methylthio)-2-nitrobenzene
- IUPAC
- 1-chloro-4-methylsulfanyl-2-nitrobenzene
- English name
- 1-chloro-4-(methylthio)-2-nitrobenzene
- Molecular formula
- C7H6ClNO2S
- Molecular weight
- 203.65
Names & synonyms
1-Chloro-4-(methylthio)-2-nitrobenzeneBenzene, 1-chloro-4-(methylthio)-2-nitro-EINECS 214-843-9DTXSID5061615Sulfide, 4-chloro-3-nitrophenyl methylRefChem:75413DTXCID2033526214-843-91199-36-61-chloro-4-(methylsulfanyl)-2-nitrobenzene(4-chloro-3-nitrophenyl)(methyl)sulfane1-chloro-4-methylsulfanyl-2-nitrobenzene
Show more names
Methyl(4-chloro-3-nitrophenyl) sulfide
MFCD224888274-Chloro-3-nitrothioanisoleSCHEMBL2080483BAA199362-chloro-5-(methylthio)nitrobenzeneAKOS027339220AS-65027SY302584
Database identifiers
- CAS
1199-36-6- PubChem CID
- 70981
- DTXSID
DTXSID5061615- EC Number
- 214-843-9
- Nikkaji
- J217.041H
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
Physicochemical properties
- Melting point
- 70 · 70-72 °C
- Boiling point
- 297 · 297.0±30.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- EPA Substance Registry System
- 1 · 1-Chloro-4-(methylthio)-2-nitrobenzene (1199-36-6)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- TSCA
- TSCA listed
- HS Code
- 2930909099 · 2930909099
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
- hs_code
- 2930909099
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-chloro-4-(methylthio)-2-nitro-: ACTIVE
Related reactions
2 records
Compound notes
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