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138555-57-4

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Basic Information
CAS No.: 138555-57-4
Name: 2-CHLOROCINNAMALDEHYDE
Article Data: 19
Molecular Structure:
Molecular Structure of 138555-57-4 (2-CHLOROCINNAMALDEHYDE)
Formula: C9H7ClO
Molecular Weight: 166.607
Synonyms: 2-Propenal,3-(2-chlorophenyl)-, (E)-;(E)-3-(2-Chlorophenyl)-2-propenal;(E)-o-Chlorocinnamaldehyde;trans-2-Chlorocinnamaldehyde;
Density: 1.192 g/cm3
Melting Point: 49-51 °C(Solv: heptane (142-82-5))
Boiling Point: 286.8 °C at 760 mmHg
Flash Point: 133.2 °C
PSA: 17.07000
LogP: 2.55210
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Specification

The IUPAC name of 2-Chlorocinnamaldehyde is (E)-3-(2-chlorophenyl)prop-2-enal. With the CAS registry number , it is also named as 2-Propenal,3-(2-chlorophenyl)-, (2E)-. In addition, its molecular formula is C9H7ClO and its molecular weight is 166.60.

The other characteristics of 2-Chlorocinnamaldehyde can be summarized as: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.5; (5)ACD/BCF (pH 5.5): 46.91; (6)ACD/BCF (pH 7.4): 46.91; (7)ACD/KOC (pH 5.5): 546.9; (8)ACD/KOC (pH 7.4): 546.9; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 47.22 cm3; (15)Molar Volume: 139.6 cm3; (16)Polarizability: 18.72×10-24cm3; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.192 g/cm3; (19)Flash Point: 133.2 °C; (20)Enthalpy of Vaporization: 52.59 kJ/mol; (21)Boiling Point: 286.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00259 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1ccccc1/C=C/C=O
(2)InChI: InChI=1/C9H7ClO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-7H/b5-3+
(3)InChIKey: HGBCDXOKFIDHNS-HWKANZROBW
(4)Std. InChI: InChI=1S/C9H7ClO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-7H/b5-3+
(5)Std. InChIKey: HGBCDXOKFIDHNS-HWKANZROSA-N