2-Bromo-4-isopropylphenyl isothiocyanate supplier

Name
2-Bromo-4-isopropylphenyl isothiocyanate
EINECS
CAS No. 246166-33-6
Article Data1
CAS DataBase
Density 1.35 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₀BrNS
Boiling Point 321.1 °C at 760 mmHg
Molecular Weight 256.166
Flash Point 148 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 2-Bromo-4-isopropylphenylisothiocyanate;
PSA 44.45000
LogP 4.30680

2-Bromo-4-isopropylphenyl isothiocyanate Specification

This chemical is called 2-Bromo-4-isopropylphenyl isothiocyanate, and it can also be named as Benzene, 2-bromo-1-isothiocyanato-4-(1-methylethyl)-. With the molecular formula of C₁₀H₁₀BrNS, its molecular weight is 256.16. The CAS registry number of this chemical is 246166-33-6.

Other characteristics of the 2-Bromo-4-isopropylphenyl isothiocyanate can be summarised as followings: (1)ACD/LogP: 5.30; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.3; (4)ACD/LogD (pH 7.4): 5.3; (5)ACD/BCF (pH 5.5): 6236.34; (6)ACD/BCF (pH 7.4): 6236.34; (7)ACD/KOC (pH 5.5): 18113.5; (8)ACD/KOC (pH 7.4): 18113.5; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 63.64 cm³; (15)Molar Volume: 189.2 cm³; (16)Polarizability: 25.23×10^-24cm³; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 1.35 g/cm³; (19)Flash Point: 148 °C; (20)Enthalpy of Vaporization: 54.04 kJ/mol; (21)Boiling Point: 321.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000572 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Brc1cc(ccc1/N=C=S)C(C)C
2.InChI: InChI=1/C10H10BrNS/c1-7(2)8-3-4-10(12-6-13)9(11)5-8/h3-5,7H,1-2H3
3.InChIKey: HEMKZBSGCAZNJG-UHFFFAOYAV
4.Std. InChI: InChI=1S/C10H10BrNS/c1-7(2)8-3-4-10(12-6-13)9(11)5-8/h3-5,7H,1-2H3
5.Std. InChIKey: HEMKZBSGCAZNJG-UHFFFAOYSA-N

Product Name

2-Bromo-4-isopropylphenyl isothiocyanate

2-Bromo-4-isopropylphenyl isothiocyanate Specification

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