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Basic Information
CAS No.: 1014-98-8
Name: 1,4-Bis-(isocyanatomethyl)-benzene
Molecular Structure:
Molecular Structure of 1014-98-8 (1,4-Bis-(isocyanatomethyl)-benzene)
Formula: C10H8 N2 O2
Molecular Weight: 188.186
Synonyms: Isocyanicacid, p-phenylenedimethylene ester (7CI,8CI); 1,4-Bis(isocyanatomethyl)benzene;1,4-Xylylene diisocyanate; p-Phenylenedimethylene isocyanate; p-Xylenediisocyanate; p-Xylylene diisocyanate
Density: 1.11g/cm3
Boiling Point: 295.4°Cat760mmHg
Flash Point: 119.9°C
Safety: A poison. A flammable liquid. When heated to decomposition it emits toxic vapors of CN−.
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Chemistry

 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

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.

Safety Profile

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

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)

Specification

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