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173026-23-8

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Basic Information
CAS No.: 173026-23-8
Name: 1-(2-Bromophenyl)-1-methylethylamine
Article Data: 5
Molecular Structure:
Molecular Structure of 173026-23-8 (1-(2-Bromophenyl)-1-methylethylamine)
Formula: C9H12BrN
Molecular Weight: 214.105
Synonyms: 1-(1-Amino-1-methylethyl)-2-bromobenzene;1-(2-Bromophenyl)-1-methylethylamine;
Density: 1.342 g/cm3
Boiling Point: 255.3 °C at 760 mmHg
Flash Point: 108.2 °C
PSA: 26.02000
LogP: 3.34320
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Specification

The systematic name of 1-(2-Bromophenyl)-1-methylethylamine is 2-(2-bromophenyl)propan-2-amine. With the CAS registry number 173026-23-8, it is also named as 1-(1-Amino-1-methylethyl)-2-bromobenzene. In addition, its molecular formula is C9H12BrN and molecular weight is 214.10.

The other characteristics of 1-(2-Bromophenyl)-1-methylethylamine can be summarized as: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.49; (4)ACD/LogD (pH 7.4): 0.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.72; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 51.23 cm3; (15)Molar Volume: 159.4 cm3; (16)Polarizability: 20.31×10-24cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.342 g/cm3; (19)Flash Point: 108.2 °C; (20)Enthalpy of Vaporization: 49.28 kJ/mol; (21)Boiling Point: 255.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0164 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1ccccc1C(N)(C)C
(2)InChI: InChI=1/C9H12BrN/c1-9(2,11)7-5-3-4-6-8(7)10/h3-6H,11H2,1-2H3
(3)InChIKey: CKAXYTZRQQIOAL-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C9H12BrN/c1-9(2,11)7-5-3-4-6-8(7)10/h3-6H,11H2,1-2H3
(5)Std. InChIKey: CKAXYTZRQQIOAL-UHFFFAOYSA-N