1H-1,4-Diazepine,1-[(4-fluorophenyl)methyl]hexahydro- supplier

Name
1-(4-FLUOROBENZYL)-1,4-DIAZEPANE
EINECS
CAS No. 76141-89-4
Article Data2
CAS DataBase
Density 1.074 g/cm³
Solubility
Melting Point 208-209 °C
Formula C₁₂H₁₇FN₂
Boiling Point 291.7 °C at 760 mmHg
Molecular Weight 208.279
Flash Point 130.2 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols C
Synonyms 1-(4-Fluorobenzyl)-1,4-diazepane;1H-1,4-diazepine, 1-[(4-fluorophenyl)methyl]hexahydro-;
PSA 15.27000
LogP 1.88770

1H-1,4-Diazepine,1-[(4-fluorophenyl)methyl]hexahydro- Specification

The 1H-1,4-Diazepine,1-[(4-fluorophenyl)methyl]hexahydro-, with the CAS registry number 76141-89-4, has the systematic nane of 1-(4-fluorobenzyl)-1,4-diazepane. It is a kind of corrosive chemical. And the molecular formula of the chemical is C₁₂H₁₇FN₂.

The characteristics of 1H-1,4-Diazepine,1-[(4-fluorophenyl)methyl]hexahydro- are as followings: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.05; (4)ACD/LogD (pH 7.4): -0.83; (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): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 6.48 Å²; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 59.13 cm³; (15)Molar Volume: 193.7 cm³; (16)Polarizability: 23.44×10^-24cm³; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.074 g/cm³; (19)Flash Point: 130.2 °C; (20)Enthalpy of Vaporization: 53.11 kJ/mol; (21)Boiling Point: 291.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00192 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1ccc(cc1)CN2CCCNCC2
(2)InChI: InChI=1/C12H17FN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
(3)InChIKey: KZCHYFUMQQWGJK-UHFFFAOYAH

Product Name

1-(4-FLUOROBENZYL)-1,4-DIAZEPANE

1H-1,4-Diazepine,1-[(4-fluorophenyl)methyl]hexahydro- Specification

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