AG008SUM

1119779-04-2 | 3-Bromo-5-isopropoxybenzoic acid

AG008SUM

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CAS Number	1119779-04-2
Catalog Number	AG008SUM(AGN-PC-0WA8A8)
Chemical Name	3-Bromo-5-isopropoxybenzoic acid
IUPAC Name	3-bromo-5-propan-2-yloxybenzoic acid
InChI	InChI=1S/C10H11BrO3/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9/h3-6H,1-2H3,(H,12,13)
InChI Key	NJBLBPFZZDTKTM-UHFFFAOYSA-N
MDL Number	MFCD16618944
Molecular Formula	C10H11BrO3
Molecular Weight	259.0965
SMILES	c1(cc(cc(c1)C(=O)O)Br)OC(C)C
Synonyms	3-BROMO-5-ISOPROPOXYBENZOIC ACID, 1119779-04-2, 3-bromo-5-(propan-2-yloxy)benzoic acid, 3-bromo-5-isopropoxy-benzoic acid, ACMC-2099br, SCHEMBL2657385, CTK4A7603, DTXSID90681822, NJBLBPFZZDTKTM-UHFFFAOYSA-N, ANW-16357, MFCD16618944, ZINC65337002, 3-bromo-5-propan-2-yloxybenzoic acid, AKOS015834265, MCULE-6108334560, 3-Bromo-5-[(propan-2-yl)oxy]benzoic acid, AJ-114953, TR-034067, ST24041923, Y3685, A-4940, I01-11019, Z1318268951, C10H11BrO3,

Complexity	206
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	257.989g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	259.099g/mol
Monoisotopic Mass	257.989g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	46.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

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