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4098-71-9 molecular structure
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5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

ChemBase ID: 127909
Molecular Formular: C12H18N2O2
Molecular Mass: 222.28352
Monoisotopic Mass: 222.13682783
SMILES and InChIs

SMILES:
O=C=NC1CC(CN=C=O)(CC(C1)(C)C)C
Canonical SMILES:
O=C=NCC1(C)CC(N=C=O)CC(C1)(C)C
InChI:
InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
InChIKey:
NIMLQBUJDJZYEJ-UHFFFAOYSA-N

Cite this record

CBID:127909 http://www.chembase.cn/molecule-127909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
IUPAC Traditional name
isophorone diisocyanate
Synonyms
IPDI
Isophorone diisocyanate
CAS Number
4098-71-9
PubChem SID
162222226
PubChem CID
169132
CHEBI ID
53214
Chemspider ID
147926
Wikipedia Title
Isophorone_diisocyanate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.12597  LogD (pH = 7.4) 2.12597 
Log P 2.12597  Molar Refractivity 59.2514 cm3
Polarizability 23.115986 Å3 Polar Surface Area 58.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Colourless liquid expand Show data source
Melting Point
-60 °C (213 K) expand Show data source
Boiling Point
158 °C (431 K) @ 1.33 kPa expand Show data source
Flash Point
155°C (PMCC) expand Show data source
Density
1.062 g/cm3 @ 20 °C, liquid expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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