CAS No.98041-67-9,2,5-Dibromophenyl isothiocyanate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	98041-67-9
Name:	2,5-Dibromophenyl isothiocyanate

Formula:	C₇H₃Br₂NS
Molecular Weight:	292.982
Synonyms:	1,4-Dibromo-2-isothiocyanatobenzene;
Density:	1.889 g/cm³
Melting Point:	49 °C
Boiling Point:	344 °C at 760 mmHg
Flash Point:	161.9 °C
Appearance:	off-white to light yellow solid
Hazard Symbols:	Xi
PSA:	44.45000
LogP:	3.94590

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Specification

The 2,5-Dibromophenyl isothiocyanate is an organic compound with the formula C₇H₃Br₂NS. The systematic name of this chemical is 1,4-dibromo-2-isothiocyanatobenzene. With the CAS registry number 98041-67-9, it is also named as Benzene, 1,4-dibromo-2-isothiocyanato-. The product's category is Phenyl Isocyanate. It is off-white to light yellow solid which should be kept cold.

The other characteristics of 2,5-Dibromophenyl isothiocyanate can be summarized as: (1)ACD/LogP: 4.87 ; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.87; (4)ACD/LogD (pH 7.4): 4.87; (5)ACD/BCF (pH 5.5): 2939.66; (6)ACD/BCF (pH 7.4): 2939.66; (7)ACD/KOC (pH 5.5): 10573.1; (8)ACD/KOC (pH 7.4): 10573.1; (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: 1.666; (14)Molar Refractivity: 57.74 cm³; (15)Molar Volume: 155.1 cm³; (16)Polarizability: 22.89×10^-24 cm³; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.88 g/cm³; (19)Flash Point: 161.9 °C; (20)Enthalpy of Vaporization: 56.47 kJ/mol; (21)Boiling Point: 344 °C at 760 mmHg; (22)Vapour Pressure: 0.000135 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccc(Br)cc1/N=C=S
2. InChI:InChI=1/C7H3Br2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
3. InChIKey:JYMRVQQSUHKIST-UHFFFAOYAI
4. Std. InChI:InChI=1S/C7H3Br2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
5. Std. InChIKey:JYMRVQQSUHKIST-UHFFFAOYSA-N