AG003CL8

40203-94-9 | (S)-2-Isocyanato-3-phenylpropionic acid methyl ester

AG003CL8

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CAS Number	40203-94-9
Catalog Number	AG003CL8(AGN-PC-0RMDOW)
Chemical Name	(S)-2-Isocyanato-3-phenylpropionic acid methyl ester
IUPAC Name	methyl (2S)-2-isocyanato-3-phenylpropanoate
InChI	InChI=1S/C11H11NO3/c1-15-11(14)10(12-8-13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1
InChI Key	JOTMMIYKEOOTNZ-JTQLQIEISA-N
MDL Number	MFCD00191535
Molecular Formula	C11H11NO3
Molecular Weight	205.2099
SMILES	O=C(OC)[C@@H](N=C=O)CC1=CC=CC=C1
Synonyms	40203-94-9, (S)-2-Isocyanato-3-phenylpropionic Acid Methyl Ester, Methyl (S)-2-Isocyanato-3-phenylpropionate, n-carbonyl-l-phenylalanine methyl ester, (S)-methyl 2-isocyanato-3-phenylpropanoate, methyl (2S)-2-isocyanato-3-phenylpropanoate, Methyl (S)-(-)-2-isocyanato-3-phenylpropionate, methyl N-(oxomethylene)phenylalaninate, AC1LTT96, AC1Q41IJ, SCHEMBL135996, CTK4I2652, JOTMMIYKEOOTNZ-JTQLQIEISA-N, Benzenepropanoic acid, alpha-isocyanato-, methyl ester, (alphaS)-, ZINC1436091, ANW-29319, MFCD00191535, AKOS015855486, AKOS015910059, ACM40203949, CJ-23425, methyl (S)-2-isocyanato-3-phenylpropanoate, TR-016050, (S)-methyl-2-isocyanato-3-phenyl-propionate, FT-0639621, I0472, methyl(S)-(-)-2-isocyanato-3-phenylpropionate, (S)-2-isocyanato-3-phenyl-propionic acid methyl ester, (S)-2-isocyanato-3-phenylpropanoic acid methyl ester, I14-30654, Methyl (S)-(-)-2-isocyanato-3-phenylpropionate, 99%, Benzenepropanoic acid, a-isocyanato-,methyl ester, (aS)-, CID1514293, Methyl 2-isocyanato-3-phenyl-propanoate, -2-ISOCYANATO-3-PHENYLPROPIONICACIDMETHYLESTER,

Complexity	253
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	205.074g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	205.213g/mol
Monoisotopic Mass	205.074g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	55.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	3
Hazard statements	H226-H302-H312-H315-H319-H332-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338
UN Code	UN 1993

Certificate of Analysis

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