AG001253

136618-42-3 | Benzoic acid, 4-iodo-, phenylmethyl ester

AG001253

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CAS Number	136618-42-3
Catalog Number	AG001253(AGN-PC-03MVMX)
Chemical Name	Benzoic acid, 4-iodo-, phenylmethyl ester
IUPAC Name	benzyl 4-iodobenzoate
InChI	InChI=1S/C14H11IO2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChI Key	MSSYFJWOCVCQJJ-UHFFFAOYSA-N
MDL Number	MFCD18072656
Molecular Formula	C14H11IO2
Molecular Weight	338.1404
SMILES	C(C1=CC=CC=C1)OC(C2=CC=C(C=C2)I)=O
Synonyms	Benzyl 4-iodobenzoate, 136618-42-3, Benzyl4-iodobenzoate, benzyl-4-iodobenzoate, SCHEMBL1949483, 4-iodobenzoic acid benzyl ester, C14H11IO2, CTK8B5775, KS-00000HYW, DTXSID30623943, ANW-50062, MFCD18072656, ZINC64034134, AKOS015920397, DS-1534, AK-39970, BR-39970, CJ-20989, SY046606, Benzoic acid, 4-iodo-, phenylmethyl ester, AB0035578, AJ-114730, TC-138807, 4CH-008813, ST24030152, X9951, MFCD18072656 (95%), S-3784,

Complexity	241
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	337.98g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	338.144g/mol
Monoisotopic Mass	337.98g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.6

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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