AG0015BV

121579-86-0 | Benzoic acid, 4-(chloromethyl)-, 1,1-dimethylethyl ester

AG0015BV

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CAS Number	121579-86-0
Catalog Number	AG0015BV(AGN-PC-0235ON)
Chemical Name	Benzoic acid, 4-(chloromethyl)-, 1,1-dimethylethyl ester
IUPAC Name	tert-butyl 4-(chloromethyl)benzoate
InChI	InChI=1S/C12H15ClO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
InChI Key	UDAULNDFFKITRZ-UHFFFAOYSA-N
MDL Number	MFCD15142807
Molecular Formula	C12H15ClO2
Molecular Weight	226.6993
SMILES	O=C(OC(C)(C)C)C1=CC=C(CCl)C=C1
Synonyms	TERT-BUTYL 4-(CHLOROMETHYL)BENZOATE, 121579-86-0, 4-Chloromethyl-benzoic acid tert-butyl ester, Benzoic acid, 4-(chloromethyl)-, 1,1-dimethylethyl ester, KSC493S3D, SCHEMBL1919683, CTK3J3931, tert-butyl 4-chloromethylbenzoate, DTXSID20596874, UDAULNDFFKITRZ-UHFFFAOYSA-N, tert-butyl4-(chloromethyl)benzoate, KS-00000H4H, ANW-48973, EBD210950, MFCD15142807, SBB097056, ZINC37597633, AKOS009159278, CS-W023004, GS-3952, RTR-071928, AJ-94148, AK-77176, BR-77176, CJ-19079, SC-21440, 4-Chloromethylbenzoic acid tert-butyl ester, AB0002754, ST2413908, TR-071928, 4-chloromethyl benzoic acid tert-butyl ester, 4CH-007714, X9498, 4-(Chloromethyl)benzoic acid tert-butyl ester, S-2759, I01-7550, C12H15ClO2,

Complexity	212
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	226.076g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	226.7g/mol
Monoisotopic Mass	226.076g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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