Basic information
- CAS
75865-43-9- Standard SMILES
COc1ccc(N=C=S)cc1N=C=S- InChIKey
JOBKGJDSUMJPRT-UHFFFAOYSA-N- Molecular formula
- C9H6N2OS2
- Average molar mass
- 222.3 g/mol
- Monoisotopic mass
- 221.99215517
Names & identifiers
- Preferred name
- Isothiocyanic acid, 4-methoxy-m-phenylene ester
- IUPAC
- 2,4-diisothiocyanato-1-methoxybenzene
Names & synonyms
Benzene, 2,4-diisothiocyanato-1-methoxy-4-Methoxyisothiocyanic acid m-phenylene esterNSC 159959BRN 272895875865-43-9ISOTHIOCYANIC ACID, 4-METHOXY-m-PHENYLENE ESTERIsothiocyanic acid, 4-methoxy-m-phenylene diesterDTXSID30226771RefChem:350180DTXCID601492622,4-diisothiocyanato-1-methoxybenzeneSCHEMBL11415006
Show more names
NSC159959Benzene,4-diisothiocyanato-1-methoxy-NSC-159959
Database identifiers
- CAS
75865-43-9- PubChem CID
- 53391
- DTXSID
DTXSID30226771- Nikkaji
- J94.705I
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 98.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 283
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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