4-bromo-2-chlorophenyl isothiocyanate (98041-69-1)

The IUPAC name of 2-Bromo-5-chlorophenylacetic acid is 1-bromo-2-chloro-4-isothiocyanatobenzene. With the CAS registry number 98041-69-1, it is also named as Benzene, 1-bromo-2-chloro-4-isothiocyanato-. It is pale yellow crystalline powder which is sensitive to moisture. And this chemical is also stable under normal temperature and pressure. In addition, it should be avoided contact with water, alcohol, amine and oxidizer. Besides, it should be sealed in the container and stored in the cool and dry place.

The other characteristics of 2-Bromo-5-chlorophenylacetic acid can be summarized as: (1)ACD/LogP: 4.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.66; (4)ACD/LogD (pH 7.4): 4.66; (5)ACD/BCF (pH 5.5): 2031.66; (6)ACD/BCF (pH 7.4): 2031.66; (7)ACD/KOC (pH 5.5): 8116.28; (8)ACD/KOC (pH 7.4): 8116.28; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.641; (13)Molar Refractivity: 54.79 cm³; (14)Molar Volume: 151.8 cm³; (15)Polarizability: 21.72×10^-24 cm³; (16)Surface Tension: 43.8 dyne/cm; (17)Enthalpy of Vaporization: 54.99 kJ/mol; (18)Vapour Pressure: 0.000326 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 246.88581; (21)MonoIsotopic Mass: 246.88581; (22)Topological Polar Surface Area: 44.4; (23)Heavy Atom Count: 11; (24)Complexity: 181.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing. 

People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc(/N=C=S)ccc1Br
2. InChI:InChI=1/C7H3BrClNS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H 
3. InChIKey:NYJNWHXQEZOISL-UHFFFAOYAO
4. Std. InChI:InChI=1S/C7H3BrClNS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
5. Std. InChIKey:NYJNWHXQEZOISL-UHFFFAOYSA-N