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p-Xylylene isocyanate

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Name

p-Xylylene isocyanate

EINECS N/A
CAS No. 1014-98-8 Density 1.11g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C10H8 N2 O2 Boiling Point 295.4°Cat760mmHg
Molecular Weight 188.186 Flash Point 119.9°C
Transport Information N/A Appearance N/A
Safety A poison. A flammable liquid. When heated to decomposition it emits toxic vapors of CN. Risk Codes N/A
Molecular Structure Molecular Structure of 1014-98-8 (1,4-Bis-(isocyanatomethyl)-benzene) Hazard Symbols N/A
Synonyms

Isocyanicacid, p-phenylenedimethylene ester (7CI,8CI); 1,4-Bis(isocyanatomethyl)benzene;1,4-Xylylene diisocyanate; p-Phenylenedimethylene isocyanate; p-Xylenediisocyanate; p-Xylylene diisocyanate

Article Data 1

p-Xylylene isocyanate Chemical Properties

 Molecule structure of p-Xylylene isocyanate (CAS NO.1014-98-8):

IUPAC Name: 1,4-Bis(isocyanatomethyl)benzene 
Molecular Weight: 188.18272 g/mol
Molecular Formula: C10H8N2O2 
Density: 1.11 g/cm3 
Boiling Point: 295.4 °C at 760 mmHg 
Flash Point: 119.9 °C
Index of Refraction: 1.55
Molar Refractivity: 53.89 cm3
Molar Volume: 169 cm3
Polarizability: 21.36×10-24 cm3
Surface Tension: 44.4 dyne/cm 
Enthalpy of Vaporization: 53.51 kJ/mol
Vapour Pressure: 0.00153 mmHg at 25 °C
XLogP3-AA: 3.4
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Exact Mass: 188.058578
MonoIsotopic Mass: 188.058578
Topological Polar Surface Area: 58.9
Heavy Atom Count: 14
Complexity: 229
Canonical SMILES: C1=CC(=CC=C1CN=C=O)CN=C=O
InChI: InChI=1S/C10H8N2O2/c13-7-11-5-9-1-2-10(4-3-9)6-12-8-14/h1-4H,5-6H2
InChIKey of p-Xylylene isocyanate (CAS NO.1014-98-8): OHLKMGYGBHFODF-UHFFFAOYSA-N

p-Xylylene isocyanate Toxicity Data With Reference

1.    

orl-rat LD50:4500 mg/kg

    TPKVAL    Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Sciences. 15 (1979),128.
2.    

orl-mus LD50:900 mg/kg

    TPKVAL    Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Sciences. 15 (1979),128.

p-Xylylene isocyanate Safety Profile

A poison. A flammable liquid. When heated to decomposition it emits toxic vapors of CN.

p-Xylylene isocyanate Standards and Recommendations

DOT Classification:  6.1; Label: KEEP AWAY FROM FOOD (UN 2207); Class: 6.1; Label: Poison (UN 2206); Class: 6.1; Label: Poison, Flammable Liquid (UN 3080); Class: 3; Label: Flammable Liquid, Poison (UN 2478)

p-Xylylene isocyanate Specification

 p-Xylylene isocyanate (CAS NO.1014-98-8) is also named as Isocyanic acid, p-xylylene ester .

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