AG0051UE

794465-45-5 | 3-Bromo-5-tert-butylbenzoic acid

AG0051UE

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CAS Number	794465-45-5
Catalog Number	AG0051UE(AGN-PC-035MSF)
Chemical Name	3-Bromo-5-tert-butylbenzoic acid
IUPAC Name	3-bromo-5-tert-butylbenzoic acid
InChI	InChI=1S/C11H13BrO2/c1-11(2,3)8-4-7(10(13)14)5-9(12)6-8/h4-6H,1-3H3,(H,13,14)
InChI Key	JWIWYJFPAQCUGT-UHFFFAOYSA-N
MDL Number	MFCD07357307
Molecular Formula	C11H13BrO2
Molecular Weight	257.1237
SMILES	CC(C1=CC(C(O)=O)=CC(Br)=C1)(C)C
Synonyms	3-bromo-5-tert-butylbenzoic acid, 794465-45-5, 3-Bromo-5-(tert-butyl)benzoic acid, 3-bromo-5-tert-butylbenzoicacid, SCHEMBL1189466, CTK5E6815, DTXSID20610665, JWIWYJFPAQCUGT-UHFFFAOYSA-N, 3-Bromo-5-tert-butyl-benzoic acid, ANW-61964, MFCD07357307, ZINC14982867, AKOS015841110, CM12456, FCH1382773, RP29151, AJ-65747, AS-19285, AB0032894, AX8234159, DB-075593, TC-064384, A9909, FT-0682371, X6330, W-3042, 3-BROMO-5-(1,1-DIMETHYLETHYL)BENZOIC ACID, J-512057, I01-12874, C11H13BrO2, 3-Bromo-5-(tert-butyl)benzoicacid, CB10979,

Complexity	220
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	256.01g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	257.127g/mol
Monoisotopic Mass	256.01g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.8

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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