Description
White crystalline powder
Synonyms
Phenyl-alpha-alanine
IUPAC Name
(2S)-2-Amino-3-phenylpropanoic acid
Molecular Weight
165.19
Molecular Formula
C9H11NO2
Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)O)N
InChI
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChI Key
COLNVLDHVKWLRT-QMMMGPOBSA-N
Boiling Point
293.03 °C
Melting Point
270-275 °C(lit.)
Flash Point
139.8 °C
Purity
99%
Density
1.29 g/cm³
Solubility
Very slightly sol in methanol, ethanol
Appearance
White to off-white powder
Storage
Store below +30 °C
Assay
0.99
Color Form
Prisms form water;Monoclinic plates, leaflets from warm concentrated aqueous solution; hydrated needles from dilute solutions;
Complexity
153
Covalently-Bonded Unit Count
1
Decomposition
When heated to decomposition it emits toxic fumes of /nitrogen oxides/.;
Defined Atom Stereocenter Count
1
EC Number
200-568-1
Exact Mass
165.078978594
H-Bond Acceptor
3
H-Bond Donor
2
Heavy Atom Count
12
Isomeric SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)N
MDL Number
MFCD00064227
Monoisotopic Mass
165.078978594
Odor
Slight;
Other Experimental
Sublimes in vacuo;Leaflets from water, decomposes at 285 deg C. Specfic optical rotation: +35.0 deg at 20 deg C/D (c = 2.04); +7.1 deg at 20 deg C/D (c = 3.8 in 18% HCl). One gram dissolves in 35.5 mL water at 16 deg C. Sparingly soluble in methanol /Phenylalanine D-form/;Monoclinic leaflets or prisms from water or alchol, sweetish taste. Decomposes at 271-273 deg C. Sublimes in vacuo. pK1 = 2.58; pK2 = 9.24. Solubility in water (g/L): 9.97 at 0 deg C; 14.11 at 25 deg C; 21.87 at 50 deg C; 37.08 at 75 deg C; 68.9 at 100 deg C /Phenylalanine DL-form/;OCCURS IN ISOMERIC FORMS /PHENYLALANINE/;IR: 18456 (Sadtler Research Laboratories IR Grating Collection) /Phenylalanine (D-)/;NMR: 19838 (Sadtler Research Laboratories Spectral Collection) /Phenylalanine (D-)/;MASS: 75940 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 678 (National Bureau of Standards) /Phenylalanine (D-)/;IR: 11496 (Sadtler Research Laboratories Prism Collection) /Phenylalanine (DL-)/;UV: 20765 (Sadtler Research Laboratories Prism Collection) /Phenylalanine (DL-)/;NMR: 17174 (Sadtler Research Laboratories Spectral Collection) /Phenylalanine (DL-)/;MASS: 678 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63) /Phenylalanine (DL-)/;Sweet tasting /DL-phenylalanine/;Henry's Law constant = 1.2X10-10 atm-cu m/mol at 25 deg C (est);Hydroxyl radical reaction rate constant = 4.42X10-11 cu cm/molec-sec at 25 deg C (est);
Physical State
Solid
Rotatable Bond Count
3
Stability
Stable. Incompatible with strong oxidizing agents.
Topological Polar Surface Area
63.3 Ų
UNII
47E5O17Y3R
Vapor Pressure
1.76X10-8 mm Hg at 25 deg C (est);
