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78974-67-1

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Basic Information
CAS No.: 78974-67-1
Name: CHLOROOXOACETIC ACID 4-NITROPHENYL ESTER
Article Data: 2
Molecular Structure:
Molecular Structure of 78974-67-1 (CHLOROOXOACETIC ACID 4-NITROPHENYL ESTER)
Formula: C8H4ClNO5
Molecular Weight: 229.576
Synonyms: Aceticacid, chlorooxo-, 4-nitrophenyl ester (9CI);Chlorooxoacetic acid 4-nitrophenyl ester;4-Nitrophenyl chloro(oxo)acetate;
Density: 1.557 g/cm3
Boiling Point: 335.3 °C at 760 mmHg
Flash Point: 156.6 °C
PSA: 89.19000
LogP: 1.78880
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Specification

The Acetic acid,2-chloro-2-oxo-, 4-nitrophenyl ester with CAS registry number of 78974-67-1 is also known as Chlorooxoacetic acid 4-nitrophenyl ester. The systematic name is 4-Nitrophenyl chloro(oxo)acetate. In addition, the formula is C8H4ClNO5 and the molecular weight is 229.57.

Physical properties about Acetic acid,2-chloro-2-oxo-, 4-nitrophenyl ester are: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 43.38; (6)ACD/BCF (pH 7.4): 43.38; (7)ACD/KOC (pH 5.5): 517.15; (8)ACD/KOC (pH 7.4): 517.15; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 89.19Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 49.01 cm3; (15)Molar Volume: 147.4 cm3; (16)Polarizability: 19.43×10-24cm3; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.557 g/cm3; (19)Flash Point: 156.6 °C; (20)Enthalpy of Vaporization: 57.83 kJ/mol; (21)Boiling Point: 335.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000121 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(Oc1ccc(cc1)[N+]([O-])=O)C(Cl)=O
2. InChI: InChI=1/C8H4ClNO5/c9-7(11)8(12)15-6-3-1-5(2-4-6)10(13)14/h1-4H
3. InChIKey: ANLIRQCCCSNMMO-UHFFFAOYAP
4. Std. InChI: InChI=1S/C8H4ClNO5/c9-7(11)8(12)15-6-3-1-5(2-4-6)10(13)14/h1-4H
5. Std. InChIKey: ANLIRQCCCSNMMO-UHFFFAOYSA-N