Sulfide, 2-chloroethyl o-nitrophenyl
Basic information
- CAS
62047-27-2- Standard SMILES
O=[N+]([O-])c1ccccc1SCCCl- InChIKey
NDGBEMZDTZFYFI-UHFFFAOYSA-N- Molecular formula
- C8H8ClNO2S
- Average molar mass
- 217.67 g/mol
- Monoisotopic mass
- 216.9964274
Names & identifiers
- Preferred name
- Sulfide, 2-chloroethyl o-nitrophenyl
- IUPAC
- 1-(2-chloroethylsulfanyl)-2-nitrobenzene
- English name
- 1-[(2-chloroethyl)thio]-2-nitrobenzene
- Molecular formula
- C8H8ClNO2S
- Molecular weight
- 217.67
Names & synonyms
Sulfide, 2-chloroethyl o-nitrophenylBRN 3268626WC7X4F3TKBEINECS 263-390-31-[(2-chloroethyl)thio]-2-nitrobenzene1-((2-Chloroethyl)thio)-2-nitrobenzene1-(2-chloroethylsulfanyl)-2-nitrobenzeneDTXSID302111073-06-00-01057 (Beilstein Handbook Reference)BENZENE, 1-((2-CHLOROETHYL)THIO)-2-NITRO-RefChem:186550DTXCID90133598
Show more names
Benzene, 1-[(2-chloroethyl)thio]-2-nitro-
62047-27-2UNII-WC7X4F3TKB1-[(2-chloroethyl)sulfanyl]-2-nitrobenzeneSCHEMBL8324749NDGBEMZDTZFYFI-UHFFFAOYSA-NDB-354255NS00034898
Database identifiers
- CAS
62047-27-2- PubChem CID
- 112799
- DTXSID
DTXSID30211107- UNII
- WC7X4F3TKB
- EC Number
- 263-390-3
- Nikkaji
- J306.973G
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- FDA UNII
- 7 X4F3TKB · WC7X4F3TKB
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Related reactions
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Compound notes
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