CAS
909690-83-1 Purity
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909690-83-1 Purity
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Specification
The molecular formula is C9H9Cl2NO2.
The molecular weight is 234.08 g/mol.
The IUPAC name is (3R)-3-amino-3-(3,4-dichlorophenyl)propanoic acid.
The InChI is InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m1/s1.
The InChIKey is ACJWNKAQMZQVBW-MRVPVSSYSA-N.
The Canonical SMILES is C1=CC(=C(C=C1C(CC(=O)O)N)Cl)Cl.
The Isomeric SMILES is C1=CC(=C(C=C1[C@@H](CC(=O)O)N)Cl)Cl.
The CAS number is 909709-44-0.
The XLogP3-AA value is -0.7.
Yes, it is canonicalized.