The Benzene, 4-bromo-1-isothiocyanato-2-methyl-, with the CAS registry number 19241-38-4, is also known as 4-Bromo-2-methylphenyl isothiocyanate. And its EINECS registry number is 242-907-6. This chemical's molecular formula is C8H6BrNS and molecular weight is 228.11. What's more, its IUPAC name is 4-Bromo-1-isothiocyanato-2-methylbenzene. In addition, it must be stored in airtight containers under inert gases at room temperature. Meanwhile, it should be kept away from light, oxidant, moisture, alcohol, amine.
Physical properties about Benzene, 4-bromo-1-isothiocyanato-2-methyl- are: (1)ACD/LogP: 4.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.49; (4)ACD/LogD (pH 7.4): 4.49; (5)ACD/BCF (pH 5.5): 1522.15; (6)ACD/BCF (pH 7.4): 1522.15; (7)ACD/KOC (pH 5.5): 6600.88; (8)ACD/KOC (pH 7.4): 6600.88; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 54.61 cm3; (15)Molar Volume: 157.7 cm3; (16)Polarizability: 21.65×10-24 cm3; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 136 °C; (20)Enthalpy of Vaporization: 51.98 kJ/mol; (21)Boiling Point: 301.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0019 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(c(\N=C=S)cc1)C
(2) InChI: InChI=1/C8H6BrNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
(3) InChIKey: YASXCQRGYJGIKD-UHFFFAOYAX
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