4-Propionylphenoxyacetic acid supplier

Name
(4-PROPIONYL-PHENOXY)-ACETIC ACID
EINECS
CAS No. 6501-31-1
Article Data5
CAS DataBase
Density 1.206 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₂O₄
Boiling Point 388.8 °C at 760 mmHg
Molecular Weight 208.214
Flash Point 153.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Aceticacid, (p-propionylphenoxy)- (6CI,8CI);Acetic acid,[4-(1-oxopropyl)phenoxy]- (9CI);4-Propionylphenoxyacetic acid;p-Propionylphenoxyaceticacid;
PSA 63.60000
LogP 1.74270

4-Propionylphenoxyacetic acid 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

Product Name

(4-PROPIONYL-PHENOXY)-ACETIC ACID

4-Propionylphenoxyacetic acid Specification

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