(S)-2-Bromo-3-phenylpropionic acid

Base Information

• Chemical Name: (S)-2-Bromo-3-phenylpropionic acid
• CAS No.: 35016-63-8
• Molecular Formula: C9H9BrO2
• Molecular Weight: 229.073
• Hs Code.: 2916399090
• European Community (EC) Number: 634-849-9
• Nikkaji Number: J70.769D
• Wikidata: Q76403930
• Mol file: 35016-63-8.mol

Synonyms:35016-63-8;(S)-2-Bromo-3-phenylpropionic acid;(L)-2-Bromo-3-phenylpropionic Acid;(2S)-2-bromo-3-phenylpropanoic acid;(S)-2-bromo-3-phenylpropanoic acid;3-Phenyl-2(S)-bromopropionic Acid;(S)-alpha-Bromobenzenepropanoic acid;MFCD00210121;Benzenepropanoic acid, a-bromo-, (aS)-;(S)-2-BROMO-3-PHENYLPROPIONICACID;SCHEMBL4826192;WDRSCFNERFONKU-QMMMGPOBSA-N;S-2--Bromo -3-phenylpropionic acid;(S) -alpha-Bromobenzenepropanoic acid;AKOS015951391;(2S)-2-bromo-3-phenyl-propanoic acid;[S,(?)]-alpha-Bromohydrocinnamic acid;MS-20414;F16780;EN300-7864430;A822505;J-019829

Chemical Property of (S)-2-Bromo-3-phenylpropionic acid

Chemical Property:

• Appearance/Colour: yellowish oil
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 145-155 °C
• Refractive Index: 1.591
• Boiling Point: 301.639 °C at 760 mmHg
• PKA: 2.82±0.10(Predicted)
• Flash Point: 136.227 °C
• PSA: 37.30000
• Density: 1.559 g/cm³
• LogP: 2.07720
• Storage Temp.: Refrigerator
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.97859
• Heavy Atom Count: 12
• Complexity: 153

Purity/Quality:

97% ^*data from raw suppliers

(L)-2-Bromo-3-phenylpropionicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)Br
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)Br

Technology Process of (S)-2-Bromo-3-phenylpropionic acid

There total 40 articles about (S)-2-Bromo-3-phenylpropionic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

ethane-1,2-diaminium bis[(2R)-2-bromo-3-phenylpropanoate] → (S)-(alpha)-bromobenzenepropanoic acid (42990-55-6,35016-63-8,42990-49-8,16503-53-0)

Guidance literature:

With hydrogenchloride; In di-isopropyl ether; water; at 20 ℃; for 0.5h; pH=1.5 - 6.7;

Reference yield: 97.0%

L-phenylalanine (63-91-2,25191-15-5,658-69-5,67675-33-6) → (S)-2-bromo-3-phenylpropionic acid (35016-63-8)

Guidance literature:

With hydrogen bromide; sodium nitrite; In water;

DOI:10.1016/j.tetlet.2018.02.030

Reference yield: 92.7%

D-(R)-phenylalanine (673-06-3,25191-15-5,658-69-5,67675-33-6) → (S)-(alpha)-bromobenzenepropanoic acid (42990-55-6,35016-63-8,42990-49-8,16503-53-0)

Guidance literature:

D-(R)-phenylalanine; With hydrogen bromide; In water; toluene; at -5 - 15 ℃; for 5h;

With sodium nitrite; In water; toluene; at -6 - 15 ℃; for 6h;

upstream raw materials:

L-phenylalanine

diethyl ether

methyl 2-bromo-3-phenylacrylate

2-bromo-3-phenylpropanoic acid

Downstream raw materials:

L-methyl 2-N-benzyloxycarbonyl-aminoxy-3-phenyl propanoate

C₁₇H₁₇NO₅

(2S)-2-bromo-3-phenylpropanenitrile

(2S)-2-bromo-3-phenylpropanamide