Product Name

  • Name

    4-Chloroindole-3-carbaldehyde

  • EINECS
  • CAS No. 876-72-2
  • Article Data15
  • CAS DataBase
  • Density 1.431 g/cm3
  • Solubility
  • Melting Point 164 °C
  • Formula C9H6ClNO
  • Boiling Point 373.4 °C at 760 mmHg
  • Molecular Weight 179.60
  • Flash Point 179.6 °C
  • Transport Information
  • Appearance
  • Safety 26
  • Risk Codes 36
  • Molecular Structure Molecular Structure of 876-72-2 (4-Chloroindole-3-carbaldehyde)
  • Hazard Symbols IrritantXi
  • Synonyms Indole-3-carboxaldehyde,4-chloro- (7CI,8CI);4-Chloro-1H-indole-3-carboxaldehyde;4-Chloro-3-indolecarbaldehyde;4-Chloro-3-indolecarboxaldehyde;
  • PSA 32.86000
  • LogP 2.63380

4-Chloroindole-3-carbaldehyde Specification

The 1H-Indole-3-carboxaldehyde,4-chloro- is an organic compound with the formula C9H6ClNO. The IUPAC name of this chemical is 4-chloro-1H-indole-3-carbaldehyde. With the CAS registry number 876-72-2, it is also named as 4-Chloroindole-3-carbaldehyde. The product's category is Indole.   

The other characteristics of 1H-Indole-3-carboxaldehyde,4-chloro- can be summarized as: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 31.78; (6)ACD/BCF (pH 7.4): 31.78; (7)ACD/KOC (pH 5.5): 413.88; (8)ACD/KOC (pH 7.4): 413.88; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.731; (13)Molar Refractivity: 50.17 cm3; (14)Molar Volume: 125.4 cm3; (15)Polarizability: 19.89×10-24 cm3; (16)Surface Tension: 61.6 dyne/cm; (17)Enthalpy of Vaporization: 62.07 kJ/mol; (18)Vapour Pressure: 8.99E-06 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 3; (21)Exact Mass: 179.013792; (22)MonoIsotopic Mass: 179.013792; (23)Topological Polar Surface Area: 32.9; (24)Heavy Atom Count: 12; (25)Complexity: 185.

People can use the following data to convert to the molecule structure.
1. SMILES:Clc2cccc1ncc(C=O)c12
2. InChI:InChI=1/C9H6ClNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H 
3. InChIKey:MSYJFNQAVTYKOP-UHFFFAOYAL
4. Std. InChI:InChI=1S/C9H6ClNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H 
5. Std. InChIKey:MSYJFNQAVTYKOP-UHFFFAOYSA-N

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