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2-Tert-Butylbenzoic Acid
[CAS# 1077-58-3]

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Identification
Name 2-Tert-Butylbenzoic Acid
Synonyms Benzoic Acid, 2-(1,1-Dimethylethyl)-; Ae-848/00908006; Nsc86592
Molecular Formula C11H14O2
Molecular Weight 178.23
CAS Registry Number 1077-58-3 (1320-16-7)
SMILES C1=C(C(=CC=C1)C(O)=O)C(C)(C)C
InChI 1S/C11H14O2/c1-11(2,3)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey ZDFKSZDMHJHQHS-UHFFFAOYSA-N
Properties
Density 1.057g/cm3 (Cal.)
Melting point 68-69°C (Expl.)
Boiling point 283.78°C at 760 mmHg (Cal.)
Flash point 135.106°C (Cal.)
Safety Data
SDS Available
References
(1) David Balcells, Pamela Moles, James D. Blakemore, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree and Odile Eisenstein. Molecular recognition in Mn-catalyzed C–H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective, Dalton Trans., 2009, 5989.
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