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Record Information
Version1.0
Creation Date2016-05-19 01:35:35 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004134
Identification
Common NameSarin
ClassSmall Molecule
DescriptionA phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.
Contaminant Sources
  • Clean Air Act Chemicals
  • OSHA Hazardous Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Isopropyl methylphosphonofluoridic acidGenerator
Gas, sarinMeSH
Phosphonofluoridate, ortho-isopropylmethylMeSH
O-Isopropylmethyl phosphonofluoridateMeSH
O Isopropylmethyl phosphonofluoridateMeSH
Sarin gasMeSH
Phosphonofluoridate, O-isopropylmethylMeSH
SarinMeSH
ortho-Isopropylmethyl phosphonofluoridateMeSH
ortho Isopropylmethyl phosphonofluoridateMeSH
Chemical FormulaC4H10FO2P
Average Molecular Mass140.094 g/mol
Monoisotopic Mass140.040 g/mol
CAS Registry Number107-44-8
IUPAC Namemethyl(propan-2-yloxy)phosphinoyl fluoride
Traditional Nameisopropoxy(methyl)phosphinoyl fluoride
SMILESCC(C)OP(C)(F)=O
InChI IdentifierInChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3
InChI KeyDYAHQFWOVKZOOW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassPhosphonic acid esters
Direct ParentPhosphonic acid esters
Alternative Parents
Substituents
  • Phosphonic acid ester
  • Alkylphosphonofluoridic acid or ester derivatives
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.57 g/LALOGPS
logP0.54ALOGPS
logP0.77ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.76 m³·mol⁻¹ChemAxon
Polarizability12.14 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0002-9100000000-ed9028f295569fdfdbb9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-d6e8f608c87a106bfe0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-f4663bad1d823fbd7a30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-9100000000-df8f359495f792700f49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4900000000-4c465ee94dda5f011515View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9200000000-74a3b6250c8aa832e041View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-52dacc3a6ec439ef64b9View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0257497
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7583
ChEBI ID75873
PubChem Compound IDNot Available
Kegg Compound IDC11764
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available