MA0008

[|JMOL view]

Compound Name: trans-3-indoleacrylic acid Common Name: **IAA** IUPAC Name: (2E)-3-(1H-indol-3-yl)acrylic acid

CAS RN: 29953-71-7 SMILES: OC(=O)/C=C/c2cnc1ccccc12 InChI=1/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+ InChIKey: PLVPPLCLBIEYEA-AATRIKPKBL

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Molecular Formula: C11H9NO2 Molecular Weight (average): 187.19466 Molecular Weight (monisotopic): 187.063329 Da Melting point: 185°C (dec) LogP (ACD v5.0 logD calculated): 2.34 +/- 0.34 pKa (ACD v5.0 pKa calculated): 4.59 +/- 0.10 Proton Affinity: 213.5 +/- 0.26 kcal/mol Vapor pressure (ACD calculated): 2.93E-08 mmHg at 25°C

//Spectral Information// [|IR Spectrum] ATR 1 cm-1 resolution [|UV Spectrum] 1 nm resolution in methanol [|UV spectrum] 1 nm resolution in acetonitrile [|SS-UV Spectrum] 1 nm resolution solid state diffuse reflectance measurement [|355nm MALDI-TOF spectrum] Positive ion spectrum from Bruker Ultraflex TOF/TOF [|355nm MALDI-TOF spectrum] Negative ion spectrum from Bruker Ultraflex TOF/TOF

//Sample Info:// Aldrich PN: I380-7 lot #: 05815LZ

//Notes//

//References// [1] Mirza, S.P.; Raju, N.P.; Vairamani, M., //Estimation of the Proton Affinity Values of Fifteen MALDI Matrices under Electrospray Ionization Conditions using the Kinetic Method//, J. Amer. Soc. Mass Spectrom., 2004, 15, 431-5, DOI: 10.1016/j.jasms.2003.12.001