CAS No.182922-16-3,4-[3-(3-Chloro-1-oxopropoxy)propoxy]benzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	182922-16-3
Name:	4-[3-(3-Chloro-1-oxopropoxy)propoxy]benzoic acid

Formula:	C₁₃H₁₅ClO₅
Molecular Weight:	286.712
Synonyms:	HPBA-3-chloropropionate;
Density:	1.283 g/cm³
Boiling Point:	463.9 °C at 760 mmHg
Flash Point:	234.3 °C
PSA:	72.83000
LogP:	2.32580

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Specification

With the CAS registry number 182922-16-3, the systematic name of 4-[3-(3-Chloro-1-oxopropoxy)propoxy]benzoic acid is 4-{3-[(3-Chloropropanoyl)oxy]propoxy}benzoic acid. In addition, its molecular formula is C₁₃H₁₅ClO₅ and its molecular weight is 286.71.

The other characteristics of 4-[3-(3-Chloro-1-oxopropoxy)propoxy]benzoic acid can be summarized as: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 6.99; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 68.52; (8)ACD/KOC (pH 7.4): 1.53; (9)H bond acceptors: 5; (10)H bond donors: 1; (11)Freely Rotating Bonds: 9; (12)Polar Surface Area: 72.83 Å²; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 69.64 cm³; (15)Molar Volume: 223.3 cm³; (16)Polarizability: 27.61×10^-24cm³; (17)Surface Tension: 48 dyne/cm; (18)Density: 1.283 g/cm³; (19)Flash Point: 234.3 °C; (20)Enthalpy of Vaporization: 76.4 kJ/mol; (21)Boiling Point: 463.9 °C at 760 mmHg; (22)Vapour Pressure: 2.11E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:OC(=O)c1ccc(OCCCOC(=O)CCCl)cc1
(2)InChI:InChI=1/C13H15ClO5/c14-7-6-12(15)19-9-1-8-18-11-4-2-10(3-5-11)13(16)17/h2-5H,1,6-9H2,(H,16,17)
(3)InChIKey:MYIRBRYPWMAEQC-UHFFFAOYAP
(4)Std. InChI:InChI=1S/C13H15ClO5/c14-7-6-12(15)19-9-1-8-18-11-4-2-10(3-5-11)13(16)17/h2-5H,1,6-9H2,(H,16,17)
(5)Std. InChIKey:MYIRBRYPWMAEQC-UHFFFAOYSA-N