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2-Chloro-N-ethyl-6-fluorobenzenemethanamine

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Name

2-Chloro-N-ethyl-6-fluorobenzenemethanamine

EINECS N/A
CAS No. 62924-59-8 Density 1.146 g/cm3
PSA 12.03000 LogP 2.97950
Solubility N/A Melting Point N/A
Formula C9H11ClFN Boiling Point 222.9 °C at 760 mmHg
Molecular Weight 187.644 Flash Point 88.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 62924-59-8 (2-Chloro-N-ethyl-6-fluorobenzenemethanamine) Hazard Symbols N/A
Synonyms

2-Chloro-N-ethyl-6-fluorobenzylamine;

Article Data 2

2-Chloro-N-ethyl-6-fluorobenzenemethanamine Specification

The 2-Chloro-N-ethyl-6-fluorobenzenemethanamine, with the CAS registry number 62924-59-8, is also known as Benzenemethanamine, 2-chloro-N-ethyl-6-fluoro- and N-(2-Chloro-6-fluorobenzyl)ethanamine. This chemical's molecular formula is C9H11ClFN and molecular weight is 187.64 . What's more, both its IUPAC name and systematic name are the same which is called N-[(2-Chloro-6-fluorophenyl)methyl]ethanamine.

Physical properties about 2-Chloro-N-ethyl-6-fluorobenzenemethanamine are: (1) ACD/LogP: 2.26; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.39; (4) ACD/LogD (pH 7.4): 1.27; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 3.17; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 41.74; (9) #H bond acceptors: 1; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 3.24 Å2; (13) Index of Refraction: 1.509; (14) Molar Refractivity: 48.91 cm3; (15) Molar Volume: 163.7 cm3; (16) Surface Tension: 33.7 dyne/cm; (17) Density: 1.146 g/cm3; (18) Flash Point: 88.6 °C; (19) Enthalpy of Vaporization: 45.94 kJ/mol; (20) Boiling Point: 222.9 °C at 760 mmHg; (21) Vapour Pressure: 0.0988 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCNCC1=C(C=CC=C1Cl)F
(2) InChI: InChI=1S/C9H11ClFN/c1-2-12-6-7-8(10)4-3-5-9(7)11/h3-5,12H,2,6H2,1H3
(3) InChIKey: UYMQEQZDCJUWPU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intravenous 13mg/kg (13mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #92-312531,
rat LD50 oral 12mg/kg (12mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #92-312531,
rat LD50 subcutaneous 7mg/kg (7mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #92-312531,

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