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  • 2-Amino-2-phenylbutyric acid
Name:2-Amino-2-phenylbutyric acid
CAS No:5438-07-3

PRODUCT DESCRIPTION

【Name】
2-Amino-2-phenylbutyric acid
【CAS Registry number】
5438-07-3
【Synonyms】
2-Ethyl-2-phenylglycine
【EINECS(EC#)】
226-616-1
【Molecular Formula】
C10H13NO2 (Products with the same molecular formula)
【Molecular Weight】
179.21
【Inchi】
InChI=1/C10H13NO2/c1-2-10(11,9(12)13)8-6-4-3-5-7-8/h3-7H,2,11H2,1H3,(H,12,13)
【Canonical SMILES】
CCC(C1=CC=CC=C1)(C(=O)O)N
【MOL File】
5438-07-3.mol

Chemical and Physical Properties

【Density】
1.16g/cm3
【Melting Point】
276-280 °C (dec.)(lit.)
【Boiling Point】
312.1°Cat760mmHg
【Refractive Index】
1.507
【Flash Point】
142.5°C
【Computed Properties】
Molecular Weight:179.21572 [g/mol]
Molecular Formula:C10H13NO2
XLogP3-AA:-1
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:179.094629
MonoIsotopic Mass:179.094629
Topological Polar Surface Area:63.3
Heavy Atom Count:13
Formal Charge:0
Complexity:187
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:17

Safety and Handling

【Hazard Codes】
Xi
【Risk Statements】
36/37/38
【Safety Statements 】
S24/25

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