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4-Bromo-N-isopropylaniline

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Name

4-Bromo-N-isopropylaniline

EINECS N/A
CAS No. 121086-19-9 Density 1.351 g/cm3
PSA 12.03000 LogP 3.34240
Solubility N/A Melting Point N/A
Formula C9H12BrN Boiling Point 266.236 °C at 760 mmHg
Molecular Weight 214.105 Flash Point 114.816 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 121086-19-9 (CHEMBRDG-BB 5940253) Hazard Symbols N/A
Synonyms

1-Bromo-4-(isopropylamino)benzene;4-Bromo-N-isopropylaniline;N-(4-Bromophenyl)isopropylamine;N-Isopropyl-4-bromoaniline;

Article Data 9

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

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