Cyanic acid, C,C'-[methylenebis(2,6-dimethyl-4,1-phenylene)] ester (CHEM009012)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:56:41 UTC
Update Date2016-11-09 01:13:54 UTC
Accession NumberCHEM009012
Identification
Common NameCyanic acid, C,C'-[methylenebis(2,6-dimethyl-4,1-phenylene)] ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-{[4-(cyanooxy)-3,5-dimethylphenyl]methyl}-2,6-dimethylphenyl cyanic acidGenerator
Chemical FormulaC19H18N2O2
Average Molecular Mass306.365 g/mol
Monoisotopic Mass306.137 g/mol
CAS Registry Number101657-77-6
IUPAC Name4-{[4-(cyanooxy)-3,5-dimethylphenyl]methyl}-2,6-dimethylphenyl cyanate
Traditional Name4-{[4-(cyanooxy)-3,5-dimethylphenyl]methyl}-2,6-dimethylphenyl cyanate
SMILESCC1=CC(CC2=CC(C)=C(OC#N)C(C)=C2)=CC(C)=C1OC#N
InChI IdentifierInChI=1S/C19H18N2O2/c1-12-5-16(6-13(2)18(12)22-10-20)9-17-7-14(3)19(23-11-21)15(4)8-17/h5-8H,9H2,1-4H3
InChI KeyJNCRKOQSRHDNIO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenoxy compound
  • M-xylene
  • Xylene
  • Organic cyanate
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.0042 g/LALOGPS
logP4.66ALOGPS
logP5.76ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.04 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.8 m³·mol⁻¹ChemAxon
Polarizability33.34 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-812880c1a52c26b79ad6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0209000000-867e62aab731349b6a34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-4920000000-178c3a493081bd3b18a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-c5578cf03e336935bd8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0019000000-54590c7f0e1733796787Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2390000000-e274309351424cf99f7eSpectrum
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 IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID92424
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available