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1006614-49-8

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Basic Information
CAS No.: 1006614-49-8
Name: (1R trans)-2-(3,4-difluorophenyl)cyclopropane amine. HCl
Article Data: 30
Molecular Structure:
Molecular Structure of 1006614-49-8 ((1R trans)-2-(3,4-difluorophenyl)cyclopropane amine. HCl)
Formula: C9H9F2N
Molecular Weight: 169.1713
Synonyms: (1R trans)-2-(3, 4-Difluorophenyl)cyclopropane amine. HCl;
Density: 1.268 g/cm3
Boiling Point: 212.5 °C at 760 mmHg
Flash Point: 99 °C
PSA: 26.02000
LogP: 2.47970
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Specification

The (1R, 2S)-Rel-2-(3, 4-Difluorophenyl)cyclopropanamine, with the CAS registry number 1006614-49-8, is also known as (1R trans)-2-(3, 4-Difluorophenyl)cyclopropane amine. HCl. This chemical's molecular formula is C9H9F2N and molecular weight is 169.1713. What's more, its systematic name is 2-(3, 4-Difluorophenyl)cyclopropanamine.

Physical properties about (1R, 2S)-Rel-2-(3, 4-Difluorophenyl)cyclopropanamine are: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.14; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 8.78; (8)#H bond acceptors: 1; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2 ; (11)Polar Surface Area: 26.02 Å2; (12)Index of Refraction: 1.539; (13)Molar Refractivity: 41.81 cm3; (14)Molar Volume: 133.4 cm3; (15)Polarizability: 16.57×10-24cm3; (16)Surface Tension: 41 dyne/cm; (17)Density: 1.268 g/cm3; (18)Flash Point: 99 °C; (19)Enthalpy of Vaporization: 44.88 kJ/mol; (20)Boiling Point: 212.5 °C at 760 mmHg; (21)Vapour Pressure: 0.172 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: NC2CC2c1cc(F)c(F)cc1
(2) InChI: InChI=1/C9H9F2N/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1-3,6,9H,4,12H2
(3) InChIKey: QVUBIQNXHRPJKK-UHFFFAOYAD