CAS No.6303-58-8,4-Phenoxybutanoic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	6303-58-8
Name:	4-Phenoxybutanoic acid
Article Data:	43

Formula:	C₁₀H₁₂O₃
Molecular Weight:	180.203
Synonyms:	4-Phenoxybutanoic acid;Butyricacid, 4-phenoxy- (6CI,7CI,8CI);NSC 64178;NSC 43294;4-Phenoxybutyric acid;g-Phenoxybutyric acid;
EINECS:	228-603-6
Density:	1.143 g/cm³
Melting Point:	63-65 °C
Boiling Point:	349.6 °C at 760 mmHg
Flash Point:	140.5 °C
Solubility:	ethanol: 0.1 g/mL, clear
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	22-24/25
PSA:	46.53000
LogP:	1.93020

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Specification

The 4-Phenoxybutanoic acid, with CAS registry number 6303-58-8, belongs to the following product categories: (1)C10; (2)Carbonyl Compounds; (3)Carboxylic Acids. It has the systematic name of 4-phenoxybutanoic acid. And the chemical formula of this chemical is C₁₀H₁₂O₃. What's more, its EINECS is 228-603-6.

Physical properties of 4-Phenoxybutanoic acid: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): -0.52; (5)ACD/BCF (pH 5.5): 3.24; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 42.38; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 48.39 cm³; (15)Molar Volume: 157.5 cm³; (16)Polarizability: 19.18×10^-24cm³; (17)Surface Tension: 43.6 dyne/cm; (18)Density: 1.143 g/cm³; (19)Flash Point: 140.5 °C; (20)Enthalpy of Vaporization: 62.7 kJ/mol; (21)Boiling Point: 349.6 °C at 760 mmHg; (22)Vapour Pressure: 1.74E-05 mmHg at 25°C.

Uses of 4-Phenoxybutanoic acid: it can be used to produce 4-Phenoxy-[1,1-D2]-1-butanol. This reaction will need reagent LiAlD₄. The yield is about 81%.

When you are using this chemical, please be cautious about it as the following:
The 4-Phenoxybutanoic acid irritates to eyes, respiratory system and skin. When use it, do not breathe dust and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCOc1ccccc1
(2)InChI: InChI=1/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
(3)InChIKey: YKYVPFIBWVQZCE-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
(5)Std. InChIKey: YKYVPFIBWVQZCE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	700mg/kg (700mg/kg)		Pharmazie. Vol. 18, Pg. 642, 1963.