Product Name

  • Name

    3-Indoleacrylic acid

  • EINECS 214-872-7
  • CAS No. 1204-06-4
  • Article Data13
  • CAS DataBase
  • Density 1.362 g/cm3
  • Solubility Freely soluble in water
  • Melting Point 185 °C (dec.)(lit.)
  • Formula C11H9NO2
  • Boiling Point 432.813 °C at 760 mmHg
  • Molecular Weight 187.198
  • Flash Point 215.558 °C
  • Transport Information
  • Appearance light yellow to yellow-beige crystalline powder
  • Safety 26-36-37/39
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 1204-06-4 (3-Indoleacrylic acid)
  • Hazard Symbols IrritantXi
  • Synonyms Indole-3-acrylicacid (6CI,7CI,8CI);3-(1H-Indol-3-yl)acrylic acid;3-(3-Indolyl)acrylic acid;3-(Indol-3-yl)prop-2-enoic acid;3-b-Indoleacrylic acid;Indoleacrylic acid;NSC 137806;NSC 29428;NSC 612862;
  • PSA 53.09000
  • LogP 2.26570

3-Indoleacrylic acid Specification

The Indole-3-acrylic acid, with its CAS registry number 1204-06-4, has the IUPAC name of (E)-3-(1H-indol-3-yl)prop-2-enoic acid. For being a kind of light yellow crystalline powder, its product categories are including Indoles and derivatives; Indole; Organic acids; Analytical Chemistry; Indoles; Mass Spectrometry; Matrix Materials; Simple Indoles.

The physical properties of this chemical are as below: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 119; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 53.09; (13)Index of Refraction: 1.75; (14)Molar Refractivity: 55.983 cm3; (15)Molar Volume: 137.473 cm3; (16)Polarizability: 22.193×10-24 cm3; (17)Surface Tension: 68.479 dyne/cm; (18)Density: 1.362 g/cm3; (19)Flash Point: 215.558 °C; (20)Enthalpy of Vaporization: 72.59 kJ/mol; (21)Boiling Point: 432.813 °C at 760 mmHg; (22)Exact Mass: 187.063329; (23)MonoIsotopic Mass: 187.063329; (24)Topological Polar Surface Area: 53.1; (25)Heavy Atom Count: 14; (26)Complexity: 250.

When you are dealing with this chemical, you should be careful. This chemical is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear protective clothing, suitable gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
 
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O
(2)Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O
(3)InChI: InChI=1S/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+

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