AG00DG90

54507-44-7 | 2-Iodo-4-trifluoromethyl-benzoic acid

AG00DG90

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CAS Number	54507-44-7
Catalog Number	AG00DG90(AGN-PC-00VA8B)
Chemical Name	2-Iodo-4-trifluoromethyl-benzoic acid
IUPAC Name	2-iodo-4-(trifluoromethyl)benzoic acid
InChI	InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,(H,13,14)
InChI Key	WCLYLTXCKMZNOH-UHFFFAOYSA-N
MDL Number	MFCD06408817
Molecular Formula	C8H4F3IO2
Molecular Weight	316.0158
SMILES	O=C(O)C1=CC=C(C(F)(F)F)C=C1I
Synonyms	2-iodo-4-(trifluoromethyl)benzoic acid, 54507-44-7, 2-Iodo-4-trifluoromethyl-benzoic acid, 2-Iodo-4-trifluoromethylbenzoic acid, MFCD06408817, AK-61320, Benzoic acid, 2-iodo-4-(trifluoromethyl)-, 2-iodo-4-trifluoromethylbenzoicacid, SCHEMBL426615, CTK3J5489, KS-00000KMU, DTXSID90585639, WCLYLTXCKMZNOH-UHFFFAOYSA-N, WT021, ACT00529, ZINC8699308, ZX-AP003248, ANW-46917, CL8049, FC1081, RW1286, AKOS015919724, AM83994, FCH1378117, PC49379, AJ-58198, AN-40513, BR-61320, DS-14747, SC-65961, AB0025413, AX8034041, DB-006168, RT-002549, ST2416981, 2-IODO-4-TRIFLUOROMETHYL-BENZOICACID, FT-0081044, FT-0651018, W6873, S-5789, 507I447, 54507-44-7 2-iodo-4-trifluoromethyl-benzoic acid, C8H4F3IO2, A7916, 61500-87-6,

Complexity	229
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	315.921g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	316.018g/mol
Monoisotopic Mass	315.921g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number