Name: 4-PHENOXYBUTYRYL CHLORIDE
SKU: 5139-89-9

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Basic Information

Molecular Structure:
CAS No.:	5139-89-9
Name:	4-PHENOXYBUTYRYL CHLORIDE
Article Data:	15

Formula:	C₁₀H₁₁ClO₂
Molecular Weight:	198.649
Synonyms:	Butyrylchloride, 4-phenoxy- (6CI,7CI,8CI);4-Phenoxybutanoyl chloride;4-Phenoxybutyryl chloride;
EINECS:	225-903-9
Density:	1.158 g/cm³
Boiling Point:	297.1 °C at 760 mmHg
Flash Point:	110.6 °C
Hazard Symbols:	R34:Causes burns.;
Risk Codes:	34
Safety:	26-36/37/39-45
PSA:	26.30000
LogP:	2.61100

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Specification

The Butanoyl chloride,4-phenoxy-, with the CAS registry number 5139-89-9 and EINECS registry number 225-903-9, has the systematic name of 4-phenoxybutanoyl chloride. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₀H₁₁ClO₂.

The characteristics of Butanoyl chloride,4-phenoxy- are as followings: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 2.71; (5)ACD/BCF (pH 5.5): 67.02; (6)ACD/BCF (pH 7.4): 67.02; (7)ACD/KOC (pH 5.5): 706.04; (8)ACD/KOC (pH 7.4): 706.04; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 51.7 cm³; (15)Molar Volume: 171.4 cm³; (16)Polarizability: 20.49×10^-24cm³; (17)Surface Tension: 38.3 dyne/cm; (18)Density: 1.158 g/cm³; (19)Flash Point: 110.6 °C; (20)Enthalpy of Vaporization: 53.69 kJ/mol; (21)Boiling Point: 297.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00138 mmHg at 25°C.

Uses of Butanoyl chloride,4-phenoxy-: It can react with 4-benzyloxy-pyridine-2,6-diamine to produce N-[4-benzyloxy-6-(4-phenoxy-butyrylamino)-pyridin-2-yl]-4-phenoxy-butyramide. This reaction will need reagent Et₃N, and the menstruum tetrahydrofuran. And the yield is about 77%.

You should be cautious while dealing with this chemical. It may cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. What's more, if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(=O)CCCOc1ccccc1
(2)InChI: InChI=1/C10H11ClO2/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
(3)InChIKey: SYLRFDTUTMLVNM-UHFFFAOYAE