Name: 2-Phenoxybutyric acid
SKU: 13794-14-4

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Basic Information

Molecular Structure:
CAS No.:	13794-14-4
Name:	2-Phenoxybutyric acid
Article Data:	11

Formula:	C₁₀H₁₂O₃
Molecular Weight:	180.203
Synonyms:	Butyricacid, 2-phenoxy- (6CI,7CI,8CI);Butyric acid, a-phenoxy- (4CI);2-Phenoxybutyric acid;DL-2-Phenoxybutyric acid;a-Phenoxybutyric acid;
EINECS:	237-449-9
Density:	1.14 g/cm³
Melting Point:	79-83 °C
Boiling Point:	258 °C at 760 mmHg
Flash Point:	115.3 °C
Hazard Symbols:	Xi
Risk Codes:	R36/37/38
PSA:	46.53000
LogP:	1.92860

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Specification

The 2-Phenoxybutyric acid, with CAS registry number 13794-14-4, belongs to the following product category: Organic acids. Its systematic name and its IUPAC name are the same, which is 2-phenoxybutanoic acid. And the chemical formula of this chemical is C₁₀H₁₂O₃. What's more, its EINECS is 237-449-9.

Physical properties of 2-Phenoxybutyric acid: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.05; (4)ACD/LogD (pH 7.4): -1.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.05; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 48.35 cm³; (15)Molar Volume: 157.9 cm³; (16)Polarizability: 19.16×10^-24cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Enthalpy of Vaporization: 52.36 kJ/mol; (19)Vapour Pressure: 0.00721 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(Oc1ccccc1)CC
(2)InChI: InChI=1/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
(3)InChIKey: TVSPPYGAFOVROT-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
(5)Std. InChIKey: TVSPPYGAFOVROT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	> 1gm/kg (1000mg/kg)		Pharmazie. Vol. 18, Pg. 642, 1963.