7-METHYLINDOLE-3-ACETIC ACID 5435-36-9

Details:

【Name】
7-METHYLINDOLE-3-ACETIC ACID
【Iupac name】
2-(7-methyl-1H-indol-3-yl)acetic acid
【CAS Registry number】
5435-36-9
【Synonyms】
7-METHYLINDOLE-3-ACETIC ACID
7-METHYLINDOLE-3-ACETIC ACID 98% (HPLC)
7-Me-IAA
7-METHYLINDOLE-3-ACETIC ACID(7MeIAA)
2-(7-methyl-1H-indol-3-yl)acetic acid
2-(7-methyl-1H-indol-3-yl)ethanoic acid
【Molecular Formula】
C11H11NO2 (Products with the same molecular formula)
【Molecular Weight】
189.21
【Inchi】
InChI=1/C11H11NO2/c1-7-3-2-4-9-8(5-10(13)14)6-12-11(7)9/h2-4,6,12H,5H2,1H3,(H,13,14)
【Canonical SMILES】
CC1=CC=CC2=C1NC=C2CC(=O)O
【MOL File】
5435-36-9.mol
Chemical and Physical Properties
【Density】
1.299g/cm3
【Boiling Point】
413.8°C at 760 mmHg
【Refractive Index】
1.671
【Flash Point】
204°C
【Computed Properties】
Molecular Weight:189.21054 [g/mol]
Molecular Formula:C11H11NO2
XLogP3:1.8
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:189.078979
MonoIsotopic Mass:189.078979
Topological Polar Surface Area:53.1
Heavy Atom Count:14
Formal Charge:0
Complexity:229
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:6