CAS No.26447-40-5,4,4'-METHYLENEBIS(PHENYL ISOCYANATE) Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	26447-40-5
Name:	4,4'-METHYLENEBIS(PHENYL ISOCYANATE)

Formula:	C₁₅H₁₀N₂O₂
Molecular Weight:	250.25
Synonyms:	Isocyanicacid, methylenediphenylene ester (6CI,7CI,8CI);Bis(isocyanatophenyl)methane;
EINECS:	202-966-0
Density:	1.13 g/cm³
Melting Point:	42-45℃
Boiling Point:	373.4 °C at 760 mmHg
Flash Point:	154 °C
Appearance:	Light yellow, clear liquid
Hazard Symbols:	Xn
Risk Codes:	20-36/37/38-42/43
Safety:	23-36/37-45
PSA:	58.86000
LogP:	3.21200

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Specification

The IUPAC name of 4,4'-Methylenebis(phenyl isocyanate) is 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene. With the CAS registry number 26447-40-5, it is also named as Isocyanic acid, methylenediphenylene ester. The other registry numbers are 12125-47-2, 156580-59-5, 28515-38-0, 327155-87-3 and 65916-89-4. It is light yellow, clear liquid which should be sealed in the container and stored at the temperature of 2-8 °C.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.93; (4)ACD/LogD (pH 7.4): 4.93; (5)ACD/BCF (pH 5.5): 3314.7; (6)ACD/BCF (pH 7.4): 3314.7; (7)ACD/KOC (pH 5.5): 11522.03; (8)ACD/KOC (pH 7.4): 11522.03; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.587; (13)Molar Refractivity: 74.38 cm³; (14)Molar Volume: 221 cm³; (15)Polarizability: 29.49×10^-24 cm³; (16)Surface Tension: 45.6 dyne/cm; (17)Enthalpy of Vaporization: 62.06 kJ/mol; (18)Vapour Pressure: 9.02E-06 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 250.074228; (21)MonoIsotopic Mass: 250.074228; (22)Topological Polar Surface Area: 58.9; (23)Heavy Atom Count: 19.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C=N\c1ccc(cc1)Cc2ccc(\N=C=O)cc2
2. InChI:InChI=1/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2