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4439-56-9

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Basic Information
CAS No.: 4439-56-9
Name: NSC97553
Article Data: 136
Molecular Structure:
Molecular Structure of 4439-56-9 (NSC97553)
Formula: C11H11NO
Molecular Weight: 173.214
Synonyms: Furfurylamine,N-phenyl- (6CI,8CI);Benzenamine, N-(2-furanylmethyl)-;N-(2-Furanylmethyl)aniline;N-Furfurylaniline;N-Phenylfurfurylamine;NSC 97553;
Density: 1.136 g/cm3
Boiling Point: 281 °C at 760 mmHg
Flash Point: 123.7 °C
PSA: 25.17000
LogP: 2.96470
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Specification

The 2-Furanmethanamine, N-phenyl-, with the CAS registry number of 4439-56-9, is also known as 2-Furylmethyl(phenyl)amine. This chemical's molecular formula is C11H11NO and molecular weight is 173.214. What's more, its IUPAC name is N-(Furan-2-ylmethyl)aniline.

Physical properties about 2-Furanmethanamine, N-phenyl- are: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 31.92; (6)ACD/BCF (pH 7.4): 32.4; (7)ACD/KOC (pH 5.5): 413.41; (8)ACD/KOC (pH 7.4): 419.57; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 16.38 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 52.64 cm3; (15)Molar Volume: 152.3 cm3; (16)Surface Tension: 43.9 dyne/cm; (17)Density: 1.136 g/cm3; (18)Flash Point: 123.7 °C; (19)Enthalpy of Vaporization: 51.97 kJ/mol; (20)Boiling Point: 281 °C at 760 mmHg; (21)Vapour Pressure: 0.00366 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: o1c(ccc1)CNc2ccccc2
(2) InChI: InChI=1/C11H11NO/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-11/h1-8,12H,9H2
(3) InChIKey: HCYZEVXWZFESIN-UHFFFAOYAI