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CAS No.: | 850375-10-9 |
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Name: | 4-METHYL 2-THIENYL ISOCYANATE |
Molecular Structure: | |
Formula: | C6H5NOS |
Molecular Weight: | 139.178 |
Synonyms: | 2-Isocyanato-4-methylthiophene;4-Methylthien-2-yl isocyanate; |
Density: | 1.2 g/cm3 |
Boiling Point: | 203.27 °C at 760 mmHg |
Flash Point: | 76.735 °C |
Hazard Symbols: | C |
Risk Codes: | 22 |
PSA: | 57.67000 |
LogP: | 2.02380 |
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The IUPAC name of Thiophene,2-isocyanato-4-methyl- is 2-isocyanato-4-methylthiophene. With the CAS registry number 850375-10-9, it is also named as 4-Methylthien-2-yl isocyanate. The product is moisture sensitive and lachrymatory. In addition, its molecular formula is C6H5NOS and its molecular weight is 139.18.
The other characteristics of Thiophene,2-isocyanato-4-methyl- can be summarized as: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.379; (4)ACD/LogD (pH 7.4): 2.379; (5)ACD/BCF (pH 5.5): 37.841; (6)ACD/BCF (pH 7.4): 37.841; (7)ACD/KOC (pH 5.5): 468.939; (8)ACD/KOC (pH 7.4): 468.939; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.67 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 39.176 cm3; (15)Molar Volume: 115.976 cm3; (16)Polarizability: 15.53×10-24cm3; (17)Surface Tension: 43.951 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 76.735 °C; (20)Enthalpy of Vaporization: 43.949 kJ/mol; (21)Boiling Point: 203.27 °C at 760 mmHg; (22)Vapour Pressure: 0.28 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cc1cc(sc1)N=C=O
(2)InChI: InChI=1/C6H5NOS/c1-5-2-6(7-4-8)9-3-5/h2-3H,1H3
(3)InChIKey: HFCFFLWPIFNGCX-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C6H5NOS/c1-5-2-6(7-4-8)9-3-5/h2-3H,1H3
(5)Std. InChIKey: HFCFFLWPIFNGCX-UHFFFAOYSA-N