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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 | 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 |
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
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. |
A poison. A flammable liquid. When heated to decomposition it emits toxic vapors of CN−.
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 (CAS NO.1014-98-8) is also named as Isocyanic acid, p-xylylene ester .