AG000E7P

117391-57-8 | Benzenepropanoic acid, β-amino-3,4-dichloro-

AG000E7P

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CAS Number	117391-57-8
Catalog Number	AG000E7P(AGN-PC-0PAF8Q)
Chemical Name	Benzenepropanoic acid, β-amino-3,4-dichloro-
IUPAC Name	3-amino-3-(3,4-dichlorophenyl)propanoic acid
InChI	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)
InChI Key	ACJWNKAQMZQVBW-UHFFFAOYSA-N
MDL Number	MFCD00462884
Molecular Formula	C9H9Cl2NO2
Molecular Weight	234.0793
SMILES	O=C(O)CC(N)C1=CC=C(Cl)C(Cl)=C1
Synonyms	117391-57-8, 3-amino-3-(3,4-dichlorophenyl)propanoic acid, 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid, 3-(3,4-dichloro-phenyl)-DL-beta-alanine, ACJWNKAQMZQVBW-UHFFFAOYSA-N, Benzenepropanoic acid, b-amino-3,4-dichloro-, 3-amino-3-(3,4-dichlorophenyl)propionic acid, (S)-3-AMINO-3-(3,4-DICHLOROPHENYL)PROPANOIC ACID, 909709-43-9, DL-?-(3,4-Dichlorophenyl)alanine, AC1LCGY6, ACMC-1C5RP, 3-Amino-3-(3,4-dichloro-phenyl)-propionicacid, Oprea1_533015, SCHEMBL5720947, CTK4B0253, DTXSID30344868, AA028, ACT07553, KS-00001ZT5, 9950AC, BBL008177, MFCD00462884, SBB098178, STK011965, AKOS000183861, AKOS016043247, AB06134, CD-1746, MCULE-5863470522, RP13438, RTC-061032, 3-(3,4-Dichlorophenyl)-beta-alanine #, SC-23914, AB0004806, DB-031724, TC-061032, A2424, BB 0249717, FT-0680584, TL80073925, beta-Amino-3,4-Dichloro-Benzenepropanoic Acid, C-4116, Benzenepropanoic acid, beta-amino-3,4-dichloro-, 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid, 7R-0620, SR-01000537420, I04-5522, Q-102259, SR-01000537420-1, 3-amino-3-(3,4-dichloro-phenyl)-propionic acid, AldrichCPR, C9H9Cl2NO2, CID600036, ACN-001805,

Complexity	213
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	233.001g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	234.076g/mol
Monoisotopic Mass	233.001g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	63.3A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	-0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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