AG00227A

180636-50-4 | Benzoic acid, 4-fluoro-3-methyl-, methyl ester

AG00227A

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CAS Number	180636-50-4
Catalog Number	AG00227A(AGN-PC-022IFO)
Chemical Name	Benzoic acid, 4-fluoro-3-methyl-, methyl ester
IUPAC Name	methyl 4-fluoro-3-methylbenzoate
InChI	InChI=1S/C9H9FO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
InChI Key	OCDIFIYFPFLAOU-UHFFFAOYSA-N
MDL Number	MFCD06203783
Molecular Formula	C9H9FO2
Molecular Weight	168.1650
SMILES	FC1=C(C=C(C(=O)OC)C=C1)C
Synonyms	Methyl 4-fluoro-3-methylbenzoate, 180636-50-4, Benzoic acid, 4-fluoro-3-methyl-, methyl ester, 4-fluoro-3-methylbenzoic acid methyl ester, Benzoic acid,4-fluoro-3-methyl-, methyl ester, PubChem18887, ACMC-1C8FF, SCHEMBL854583, CTK4D7676, KS-00000BHA, DTXSID50596286, OCDIFIYFPFLAOU-UHFFFAOYSA-N, methyl 4-fluoro-3-methyl-benzoate, ACT00836, ANW-23023, MFCD06203783, SBB088164, ZINC15446204, AKOS012516521, CS-W003270, FS-3161, METHYL4-FLUORO-3-METHYLBENZOATE, RP23084, RTR-008291, TRA0048740, AJ-67604, AK-46648, BR-46648, CJ-15178, SC-37660, SY008036, 3-Methyl-4-fluorobenzoic acid methyl ester, AB0022954, TR-008291, 4-fluoro-3-methyl-benzoic acid methyl ester, FT-0703483, ST24031106, W3922, B-2654, MFCD06203783 (97+%), J-522344, I01-10438, C9H9FO2,

Complexity	170
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	168.059g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	168.167g/mol
Monoisotopic Mass	168.059g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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