CAS No.63999-80-4,3-Cyanophenylalanine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	63999-80-4
Name:	3-Cyanophenylalanine
Article Data:	1

Formula:	C₁₀H₁₀N₂O₂
Molecular Weight:	190.20
Synonyms:	DL-Phenylalanine,3-cyano-;DL-3-Cyanophenylalanine;3-Cyanophenylalanine;
Density:	1.282 g/cm³
Boiling Point:	382.496 °C at 760 mmHg
Flash Point:	185.127 °C
Hazard Symbols:	T
Risk Codes:	25
Safety:	45
PSA:	87.11000
LogP:	1.21298

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Specification

The systematic name of 3-Cyanophenylalanine is 3-cyanophenylalanine. With the CAS registry number 63999-80-4, it is also named as DL-Phenylalanine,3-cyano-. In addition, its molecular formula is C₁₀H₁₀N₂O₂ and molecular weight is 190.20.

The other characteristics of 3-Cyanophenylalanine can be summarized as: (1)ACD/LogP: -0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (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: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 87.11 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 50.46 cm³; (15)Molar Volume: 148.323 cm³; (16)Polarizability: 20.004×10^-24cm³; (17)Surface Tension: 65.117 dyne/cm; (18)Density: 1.282 g/cm³; (19)Flash Point: 185.127 °C; (20)Enthalpy of Vaporization: 66.55 kJ/mol; (21)Boiling Point: 382.496 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)C(N)Cc1cccc(C#N)c1
(2)InChI: InChI=1/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)
(3)InChIKey: ZHUOMTMPTNZOJE-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)
(5)Std. InChIKey: ZHUOMTMPTNZOJE-UHFFFAOYSA-N