CAS No.53404-22-1,Sodium 2-(3-chlorophenoxy)propanoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	53404-22-1
Name:	Sodium 2-(3-chlorophenoxy)propanoate

Formula:	C₉H₈ClNaO₃
Molecular Weight:	222.60
Synonyms:	Propanoicacid, 2-(3-chlorophenoxy)-, sodium salt (9CI);Propionic acid,2-[m-chlorophenoxy]-, sodium salts (5CI);2-(3-Chlorophenoxy)propanoic acidsodium salt;Sodium 2-(3-chlorophenoxy)propanoate;
Boiling Point:	318.5 °C at 760 mmHg
Flash Point:	146.4 °C
PSA:	49.36000
LogP:	0.85720

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Specification

The IUPAC name of Sodium 2-(3-chlorophenoxy)propanoate is sodium 2-(3-chlorophenoxy)propanoate. With the CAS registry number 53404-22-1, it is also named as 2-(3-Chlorophenoxy)propionic acid sodium salt. In addition, its molecular formula is C₉H₈ClNaO₃ and molecular weight is 222.60.

The other characteristics of Sodium 2-(3-chlorophenoxy)propanoate can be summarized as: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.16; (4)ACD/LogD (pH 7.4): -1.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.44; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.53 Å²; (13)Flash Point: 146.4 °C; (14)Enthalpy of Vaporization: 59.12 kJ/mol; (15)Boiling Point: 318.5 °C at 760 mmHg; (16)Vapour Pressure: 0.00015 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: [Na+].Clc1cc(OC(C([O-])=O)C)ccc1
(2)InChI: InChI=1/C9H9ClO3.Na/c1-6(9(11)12)13-8-4-2-3-7(10)5-8;/h2-6H,1H3,(H,11,12);/q;+1/p-1
(3)InChIKey: PQLKACKDEKQZLU-REWHXWOFAC
(4)Std. InChI: InChI=1S/C9H9ClO3.Na/c1-6(9(11)12)13-8-4-2-3-7(10)5-8;/h2-6H,1H3,(H,11,12);/q;+1/p-1
(5)Std. InChIKey: PQLKACKDEKQZLU-UHFFFAOYSA-M