Basic information
- Standard SMILES
O=C(Cl)c1ccc(N=C=S)cc1- InChIKey
WPRKKGAKYQGUBI-UHFFFAOYSA-N- Molecular formula
- C8H4ClNOS
- Average molar mass
- 197.64 g/mol
- Monoisotopic mass
- 196.97021243
Names & identifiers
- Preferred name
- 4-Isothiocyanatobenzoyl chloride
- IUPAC
- 4-isothiocyanatobenzoyl chloride
- English name
- 4-Isothiocyanatobenzoyl chloride
- Molecular formula
- C8H4ClNOS
- Molecular weight
- 197.64
Names & synonyms
4-isothiocyanatobenzoyl chloride53611-24-8benzoyl chloride, 4-isothiocyanato-BENZOIC ACID,4-ISOTHIOCYANO,CHLORIDEDTXSID20348476RefChem:293683DTXCID50299548InChI=1/C8H4ClNOS/c9-8(11)6-1-3-7(4-2-6)10-5-12/h1-4SCHEMBL3322047WPRKKGAKYQGUBI-UHFFFAOYSA-NAKOS006291304DB-263147
Show more names
Benzoyl chloride, 4-isothiocyanato- (9CI)
Database identifiers
- CAS
53611-24-8- PubChem CID
- 637654
- DTXSID
DTXSID20348476- Nikkaji
- J1.342.839E
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 61.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 217
Chemistry & industry
Suppliers2 total
CHEMSTEP[email protected]
TRANSWLD[email protected]
Related reactions
8 records
Linked notes
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