AG008U08

103440-54-6 | Benzoic acid, 5-​iodo-​2-​methyl-​, methyl ester

AG008U08

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CAS Number	103440-54-6
Catalog Number	AG008U08(AGN-PC-04Z0YW)
Chemical Name	Benzoic acid, 5-​iodo-​2-​methyl-​, methyl ester
IUPAC Name	methyl 5-iodo-2-methylbenzoate
InChI	InChI=1S/C9H9IO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,1-2H3
InChI Key	BXVIKPGEGLOGLU-UHFFFAOYSA-N
MDL Number	MFCD11112847
Molecular Formula	C9H9IO2
Molecular Weight	276.0710
SMILES	C(=O)(OC)c1c(C)ccc(c1)I
Synonyms	methyl 5-iodo-2-methylbenzoate, 103440-54-6, Benzoic acid, 5-iodo-2-methyl-, methyl ester, 5-iodo-2-methylbenzoic acid methyl ester, Methyl 2-methyl-5-iodobenzoate, SCHEMBL12240241, CTK8E1966, DTXSID50648638, methyl 5-iodanyl-2-methyl-benzoate, MFCD11112847, ZINC21304432, AKOS015852047, CM12826, DS-6661, AJ-78532, AK130391, DB-057886, TC-066908, 4CH-002445, CS-0037729, FT-0654904, TL80074007, Z1827, A800738, I14-5494, C9H9IO2, methyl5-iodo-2-methylbenzoate,

Complexity	170
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	275.965g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	276.073g/mol
Monoisotopic Mass	275.965g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.4

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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