4-Bromo-N-isopropylaniline supplier

Name
CHEMBRDG-BB 5940253
EINECS
CAS No. 121086-19-9
Article Data9
CAS DataBase
Density 1.351 g/cm³
Solubility
Melting Point
Formula C₉H₁₂BrN
Boiling Point 266.236 °C at 760 mmHg
Molecular Weight 214.105
Flash Point 114.816 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Bromo-4-(isopropylamino)benzene;4-Bromo-N-isopropylaniline;N-(4-Bromophenyl)isopropylamine;N-Isopropyl-4-bromoaniline;
PSA 12.03000
LogP 3.34240

4-Bromo-N-isopropylaniline Specification

The 4-Bromo-N-isopropylaniline, with the CAS registry number 121086-19-9, has the systematic name of 4-bromo-N-(propan-2-yl)aniline. And the molecular formula of the chemical is C₉H₁₂BrN.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 262; (6)ACD/BCF (pH 7.4): 343; (7)ACD/KOC (pH 5.5): 1731; (8)ACD/KOC (pH 7.4): 2269; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 12.03 Å²; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 52.777 cm³; (15)Molar Volume: 158.465 cm³; (16)Polarizability: 20.922×10^-24cm³; (17)Surface Tension: 38.067 dyne/cm; (18)Density: 1.351 g/cm³; (19)Flash Point: 114.816 °C; (20)Enthalpy of Vaporization: 50.42 kJ/mol; (21)Boiling Point: 266.236 °C at 760 mmHg; (22)Vapour Pressure: 0.009 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1ccc(NC(C)C)cc1
(2)InChI: InChI=1/C9H12BrN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
(3)InChIKey: GCAYZUSDLCJJAW-UHFFFAOYAU

Product Name

CHEMBRDG-BB 5940253

4-Bromo-N-isopropylaniline Specification

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