Basic information
- CAS
5401-14-9- Standard SMILES
O=P(N=C=S)(Oc1ccccc1)Oc1ccccc1- InChIKey
QYGWFFSAYBRMHH-UHFFFAOYSA-N- Molecular formula
- C13H10NO3PS
- Average molar mass
- 291.26 g/mol
- Monoisotopic mass
- 291.01190135
Overview
used in derivatization of C-terminal amino acids to thiohydantoins
Names & identifiers
- Preferred name
- Phosphor(isothiocyanatidic) acid, diphenyl ester
- IUPAC
- [isothiocyanato(phenoxy)phosphoryl]oxybenzene
- English name
- diphenyl (isothiocyanato)phosphate
- Molecular formula
- C13H10NO4PS
- Molecular weight
- 307.261561
Names & synonyms
Diphenyl phosphoroisothiocyanatidate5401-14-9Phosphoroisothiocyanatidic acid, diphenyl esterPhosphor(isothiocyanatidic) acid, diphenyl esterNSC-4756JLR79EMU7CDTXSID8063838DPP-ITCRefChem:134650DTXCID0041569diphenyl phosphoro-isothiocyanatidate226-447-3
Show more names
Isothiocyanatophosphonic acid diphenyl esterPhosphor (isothiocyanatide)oic acid diphenyl ester
Diphenoxyphosphinyl isothiocyanate13561-75-6[isothiocyanato(phenoxy)phosphoryl]oxybenzeneDiphenyl (isothiocyanato)phosphateSCHEMBL7089422diphenyl phosphorisothiocyanatidateNSC4756QYGWFFSAYBRMHH-UHFFFAOYSA-N
Database identifiers
- CAS
5401-14-9- PubChem CID
- 79397
- DTXSID
DTXSID8063838- UNII
- JLR79EMU7C
- EC Number
- 226-447-3
- Nikkaji
- J217.963F
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 348
Physicochemical properties
- FDA UNII
- 79 EMU7C · JLR79EMU7C
- EPA Substance Registry System
- Phosphor(isothiocyanatidic) acid, diphenyl ester (5401-14-9)
- TSCA
- TSCA listed
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
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhosphor(isothiocyanatidic) acid, diphenyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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