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29953-71-7

Basic Information
CAS No.: 29953-71-7
Name: trans-3-Indoleacrylic acid
Article Data: 17
Molecular Structure:
Molecular Structure of 29953-71-7 (trans-3-Indoleacrylic acid)
Formula: C11H9NO2
Molecular Weight: 187.198
Synonyms: trans-b-Indoleacrylic acid;(E)-3-(1H-Indol-3-yl)-2-propenoic acid;Indole-3-acrylic acid, (E)- (8CI);2-Propenoicacid, 3-(1H-indol-3-yl)-, (E)-;(2E)-3-(1H-Indol-3-yl)acrylic acid;(2E)-3-(1H-indol-3-yl)prop-2-enoic acid;2-Propenoic acid, 3- (1H-indol-3-yl)-;2-propenoic acid, 3-(1H-indol-3-yl)-, (2E)-;Acide (2E)-3-(1H-indol-3-yl)acrylique;
EINECS: 214-872-7
Density: 1.361 g/cm3
Melting Point: 185 °C (dec.)(lit.)
Boiling Point: 432.8 °C at 760 mmHg
Flash Point: 215.6 °C
Solubility: freely soluble in water
Appearance: white to light yellow powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36-37/39
PSA: 53.09000
LogP: 2.26570
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Specification

The Trans-3-Indoleacrylic acid, with the CAS registry number 29953-71-7 and EINECS registry number 214-872-7, has the systematic name of (2E)-3-(1H-indol-3-yl)prop-2-enoic acid. It is a kind of light brown crystalline powder, and belongs to the following product categories: Indoles and derivatives; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks. And the molecular formula of this chemical is C11H9NO2. What's more, it is usually for the residue detection of food and beverage.

The physical properties of Trans-3-Indoleacrylic acid are as followings: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): -0.28; (5)ACD/BCF (pH 5.5): 5.3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 67.06; (8)ACD/KOC (pH 7.4): 1.07; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.749; (14)Molar Refractivity: 55.98 cm3; (15)Molar Volume: 137.4 cm3; (16)Polarizability: 22.19×10-24cm3; (17)Surface Tension: 68.4 dyne/cm; (18)Density: 1.361 g/cm3; (19)Flash Point: 215.6 °C; (20)Enthalpy of Vaporization: 72.59 kJ/mol; (21)Boiling Point: 432.8 °C at 760 mmHg; (22)Vapour Pressure: 2.93E-08 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C\c2c1ccccc1nc2
(2)InChI: 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+
(3)InChIKey: PLVPPLCLBIEYEA-AATRIKPKBL