β-Amino-3-fluorobenzenepropanoic acid
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β-Amino-3-fluorobenzenepropanoic acid
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CAS No:
117391-51-2
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Formula:
C9H10FNO2
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Chemical Name:
β-Amino-3-fluorobenzenepropanoic acid
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Synonyms:
Benzenepropanoic acid,β-amino-3-fluoro-;β-Amino-3-fluorobenzenepropanoic acid;3-Amino-3-(3-fluorophenyl)propionic acid;3-Amino-3-(3-fluorophenyl)propanoic acid
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CAS No:
β-Amino-3-fluorobenzenepropanoic acid Basic Attributes
183.18
183.18
601-475-2
DTXSID90342249
2922499990
Characteristics
63.3
-1.9
1.289±0.06 g/cm3(Predicted)
237-239 °C @ Solvent: Water, Acetone
305.7±32.0 °C(Predicted)
138.7±25.1 °C
1.554
0.000353mmHg at 25°C
Safety Information
IRRITANT
36/37/38
26-36/37/39
Xi
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
β-Amino-3-fluorobenzenepropanoic acid Use and Manufacturing
To 5.00 g (40.3 mmol) of 3-fluorobenzaldehyde were added 20 mL of ethanol, 4.19 g (40.3 mmol) of malonic acid and 4.66 g (60.4 mmol) of ammonium acetate, and the mixture was reacted while stirring under reflux (80 to 90)°C for 7 hours. After completion of the reaction, the obtained reaction mixture was stirred at 0 to 5°C for 1 hour and filtered to give 4.27 g of 3-amino-3-(3-fluorophenyl)-propionic acid (racemic mixtures) (isolation yield based on 3-fluorobenzaldehyde: 57.9percent) as white powder. Incidentally, physical properties of the 3-amino-3-(3-fluorophenyl)propionic acid (racemic mixtures) were as follows.
Computed Properties
Molecular Weight:183.18
XLogP3:-1.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:183.06955672
Monoisotopic Mass:183.06955672
Topological Polar Surface Area:63.3
Heavy Atom Count:13
Complexity:187
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Recommended Suppliers of β-Amino-3-fluorobenzenepropanoic acid
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InquiryCAS No.: 117391-51-2Grade: Pharmaceutical GradeContent: 99%
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β-Amino-3-fluorobenzenepropanoic acid
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