iaa.gifJMOL 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

ChemSpider Permalink:
http://www.chemspider.com/Chemical-Structure.4524636.html

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