Benzene, 1-isocyanato-4-methyl- (CHEM013150)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:08:37 UTC
Update Date2016-11-09 01:14:43 UTC
Accession NumberCHEM013150
Identification
Common NameBenzene, 1-isocyanato-4-methyl-
ClassSmall Molecule
DescriptionAn isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-IsocyanatotolueneChEBI
4-Methylphenyl isocyanateChEBI
4-Tol-ncoChEBI
Isocyanic acid, p-tolyl esterChEBI
p-IsocyanatotolueneChEBI
p-Methylphenyl isocyanateChEBI
p-TMIChEBI
p-Toluene isocyanateChEBI
p-Tolyl isocyanateChEBI
p-TolylmonoisocyanateChEBI
Para-tolyl monoisocyanateChEBI
PTIChEBI
TMIChEBI
4-Methylphenyl isocyanic acidGenerator
Isocyanate, p-tolyl esterGenerator
p-Methylphenyl isocyanic acidGenerator
p-Toluene isocyanic acidGenerator
p-Tolyl isocyanic acidGenerator
p-Tolylmonoisocyanic acidGenerator
Para-tolyl monoisocyanic acidGenerator
4-Tolyl isocyanic acidGenerator
Para-tolyl isocyanateMeSH
Tolyl mono-isocyanateMeSH
4-Tolyl isocyanateMeSH
Chemical FormulaC8H7NO
Average Molecular Mass133.150 g/mol
Monoisotopic Mass133.053 g/mol
CAS Registry Number622-58-2
IUPAC Name1-isocyanato-4-methylbenzene
Traditional Namep-tolyl isocyanate
SMILESCC1=CC=C(C=C1)N=C=O
InChI IdentifierInChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChI KeyMGYGFNQQGAQEON-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Isocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.31 g/LALOGPS
logP1.63ALOGPS
logP2.4ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.17 m³·mol⁻¹ChemAxon
Polarizability13.86 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kai-5900000000-19dadb0dc7315c38bc6dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-1ba1c3aa62a56e7f5340Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-6d9a48c68cc2d93af5b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-7900000000-bbf0f610aade82f3401eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-d81cdba2512be7b074b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-d81cdba2512be7b074b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-4900000000-53be1dde634ac992610cSpectrum
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 IDHMDB0256059
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 ID62534
ChEBI ID53732
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=211841
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21878336
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24553658
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=2979745
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=3810654
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=4037253
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=6268767
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=6296214
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=6299614
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=6821040