AG000SSQ

126430-46-4 | Butanoic acid, 4-bromo-, phenylmethyl ester

AG000SSQ

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CAS Number	126430-46-4
Catalog Number	AG000SSQ(AGN-PC-0L0PIX)
Chemical Name	Butanoic acid, 4-bromo-, phenylmethyl ester
EC Number	603-139-0
IUPAC Name	benzyl 4-bromobutanoate
InChI	InChI=1S/C11H13BrO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChI Key	JJUJDJNFXYNOKI-UHFFFAOYSA-N
MDL Number	MFCD00143681
Molecular Formula	C11H13BrO2
Molecular Weight	257.1237
SMILES	O=C(OCC1=CC=CC=C1)CCCBr
Synonyms	benzyl 4-bromobutanoate, 126430-46-4, 4-bromo-n-butyric acid benzyl ester, AK116323, Butanoic acid,4-bromo-,phenylmethyl ester, ACMC-20mrzm, Benzyl 4-bromobutyrate, benzyl-4-bromobutanoate, benzyl-4-bromo-butyrate, AC1MYIS2, SCHEMBL334237, 4-bromobutyric acid benzyl ester, CTK4B5178, KS-00000FQC, DTXSID60397049, Benzyl 4-bromobutyrate, technical, JJUJDJNFXYNOKI-UHFFFAOYSA-N, ZINC2516818, 5235AA, MFCD00143681, AKOS005080907, AS01126, CS-W018907, FCH1319598, AJ-36982, CJ-08732, DA-13200, AX8116083, 4CH-007069, Butanoic acid, 4-bromo-, phenylmethyl ester, FT-0699477, ST24030150, 12N-190, C-56428, Benzyl4-bromobutanoate, C11H13BrO2, ZINC02516818, CID3832489,

Complexity	165
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	256.01g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	257.127g/mol
Monoisotopic Mass	256.01g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H227-H315-H319-H335
Packing Group
Precautionary statements	P305+P351+P338
UN Code

Certificate of Analysis

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