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65611-31-6

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Basic Information
CAS No.: 65611-31-6
Name: TRICHLOROACETIC ACID HEPTYL ESTER(C7)
Article Data: 2
Molecular Structure:
Molecular Structure of 65611-31-6 (TRICHLOROACETIC ACID HEPTYL ESTER(C7))
Formula: C9H15Cl3O2
Molecular Weight: 261.576
Synonyms: Aceticacid, trichloro-, heptyl ester (9CI);Heptyl trichloroacetate;NSC 51567;Acetic acid, 2,2,2-trichloro-, heptyl ester;Trichloroacetic acid, heptyl ester;AC1Q3GOF;AC1L6A0K;NSC51567;AR-1J1594;CID242704;
Density: 1.217 g/cm3
Boiling Point: 252 °C at 760 mmHg
Flash Point: 84.4 °C
PSA: 26.30000
LogP: 3.87020
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Specification

The Acetic acid,2,2,2-trichloro-, heptyl ester with CAS registry number of 65611-31-6 is also known as Trichloroacetic acid, heptyl ester. The IUPAC name is Heptyl 2,2,2-trichloroacetate. In addition, the formula is C9H15Cl3O2 and the molecular weight is 261.57.

Physical properties about Acetic acid,2,2,2-trichloro-, heptyl ester are: (1)ACD/LogP: 5.30; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 26.3Å2; (7)Index of Refraction: 1.47; (8)Molar Refractivity: 60.03 cm3; (9)Molar Volume: 214.7 cm3; (10)Polarizability: 23.79×10-24cm3; (11)Surface Tension: 35.7 dyne/cm; (12)Density: 1.217 g/cm3; (13)Flash Point: 84.4 °C; (14)Enthalpy of Vaporization: 48.93 kJ/mol; (15)Boiling Point: 252 °C at 760 mmHg; (16)Vapour Pressure: 0.0198 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: ClC(Cl)(Cl)C(=O)OCCCCCCC
2. InChI: InChI=1/C9H15Cl3O2/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h2-7H2,1H3
3. InChIKey: RESXQXYZQVQEDT-UHFFFAOYAU
4. Std. InChI: InChI=1S/C9H15Cl3O2/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h2-7H2,1H3
5. Std. InChIKey: RESXQXYZQVQEDT-UHFFFAOYSA-N