Basic information
- Name:
Urea,N-[(4-fluorophenyl)methyl]-
- CAS No.:
76523-24-5
- Molecular Structure:
![Molecular Structure of 76523-24-5 (Urea,N-[(4-fluorophenyl)methyl]-)](http://www.lookchem.com/300w/2010/069/76523-24-5.jpg)
- Formula:
- C8H9FN2O
- Molecular Weight:
- 168.17
- Synonyms:
- Urea,[(4-fluorophenyl)methyl]- (9CI);1-(4-fluorobenzyl)urea;(4-fluorophenyl)methylurea;urea, N-[(4-fluorophenyl)methyl]-;4-Fluorobenzylurea;N-(4-fluorobenzyl)urea;
- Density:
- 1.235 g/cm3
- Melting Point:
- 172-175°C
- Boiling Point:
- 288.9 °C at 760 mmHg
- Flash Point:
- 128.5 °C
- Hazard Symbols:
Xi
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Specification
The Urea,N-[(4-fluorophenyl)methyl]-, with the CAS registry number 76523-24-5, has the systematic name of 1-(4-fluorobenzyl)urea. It belongs to the procuct category of Miscellaneous Biochemicals. And the molecular formula of the chemical is C8H9FN2O.
The characteristics of Urea,N-[(4-fluorophenyl)methyl]- are as followings: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 2.31; (6)ACD/BCF (pH 7.4): 2.31; (7)ACD/KOC (pH 5.5): 63.42; (8)ACD/KOC (pH 7.4): 63.42; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 42.95 cm3; (15)Molar Volume: 136 cm3; (16)Polarizability: 17.02×10-24cm3; (17)Surface Tension: 45.3 dyne/cm; (18)Density: 1.235 g/cm3; (19)Flash Point: 128.5 °C; (20)Enthalpy of Vaporization: 52.82 kJ/mol; (21)Boiling Point: 288.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00227 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1ccc(cc1)CNC(=O)N
(2)InChI: InChI=1/C8H9FN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
(3)InChIKey: ISIFPVOJHJASJW-UHFFFAOYAM