AG003J8S

585517-09-5 | 3-chloro-4-pyrrolidin-1-ylbenzoic acid

AG003J8S

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CAS Number	585517-09-5
Catalog Number	AG003J8S(AGN-PC-0LH09S)
Chemical Name	3-chloro-4-pyrrolidin-1-ylbenzoic acid
IUPAC Name	3-chloro-4-pyrrolidin-1-ylbenzoic acid
InChI	InChI=1S/C11H12ClNO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChI Key	ICTYJBKSXOEFEB-UHFFFAOYSA-N
MDL Number	MFCD02628415
Molecular Formula	C11H12ClNO2
Molecular Weight	225.6715
SMILES	O=C(O)C1=CC=C(N2CCCC2)C(Cl)=C1
Synonyms	585517-09-5, 3-chloro-4-pyrrolidinobenzoic acid, 3-Chloro-4-(pyrrolidin-1-yl)benzoic acid, 3-chloro-4-pyrrolidin-1-ylbenzoic acid, 3-CHLORO-4-(1-PYRROLIDINYL)BENZOIC ACID, AC1NHQAL, Oprea1_124914, SCHEMBL1398597, CTK5A8484, DTXSID60406367, 3-Chloro-4-pyrrolidinobenzoicAcid, ICTYJBKSXOEFEB-UHFFFAOYSA-N, KS-00000CK4, ZINC5590438, 5851AJ, MFCD02628415, STL412056, AKOS000289325, MCULE-3017621044, TRA0062946, AJ-54365, AS-31652, SY006943, DB-072497, TC-307425, FT-0761180, W-9513, MFCD02628415 (97+%), 3-Chloro-4-pyrrolidin-1-ylbenzoic acid, AldrichCPR, C11H12ClNO2, CHEMBRDG-BB6606817, CID4769383, 3-chloro-4-pyrrolidin-1-yl-benzoic Acid, 96797-15-8,

Complexity	241
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	225.056g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	225.672g/mol
Monoisotopic Mass	225.056g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	40.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H319
Packing Group
Precautionary statements	P305+P351+P338
UN Code

Certificate of Analysis

Lot Number