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6501-31-1

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Basic Information
CAS No.: 6501-31-1
Name: (4-PROPIONYL-PHENOXY)-ACETIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 6501-31-1 ((4-PROPIONYL-PHENOXY)-ACETIC ACID)
Formula: C11H12O4
Molecular Weight: 208.214
Synonyms: Aceticacid, (p-propionylphenoxy)- (6CI,8CI);Acetic acid,[4-(1-oxopropyl)phenoxy]- (9CI);4-Propionylphenoxyacetic acid;p-Propionylphenoxyaceticacid;
Density: 1.206 g/cm3
Boiling Point: 388.8 °C at 760 mmHg
Flash Point: 153.8 °C
PSA: 63.60000
LogP: 1.74270
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    (4-PROPIONYL-PHENOXY)-ACETIC ACIDCASAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The systematic name of 4-Propionylphenoxyacetic acid is (4-propanoylphenoxy)acetic acid. With the CAS registry number 6501-31-1, it is also named as Aceticacid, 2-[4-(1-oxopropyl)phenoxy]-. In addition, its molecular formula is C11H12O4 and its molecular weight is 208.2106.

The other characteristics of 4-Propionylphenoxyacetic acid can be summarized as: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.99; (4)ACD/LogD (pH 7.4): -2.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 53.78 cm3; (15)Molar Volume: 172.6 cm3; (16)Polarizability: 21.32×10-24cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.206 g/cm3; (19)Flash Point: 153.8 °C; (20)Enthalpy of Vaporization: 67.3 kJ/mol; (21)Boiling Point: 388.8 °C at 760 mmHg; (22)Vapour Pressure: 9.64E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccc(OCC(=O)O)cc1)CC
(2)InChI: InChI=1/C11H12O4/c1-2-10(12)8-3-5-9(6-4-8)15-7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
(3)InChIKey: FBTYYZZUMRUNGH-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C11H12O4/c1-2-10(12)8-3-5-9(6-4-8)15-7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
(5)Std. InChIKey: FBTYYZZUMRUNGH-UHFFFAOYSA-N