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Butanoyl chloride,4-phenoxy-

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Name

Butanoyl chloride,4-phenoxy-

EINECS 225-903-9
CAS No. 5139-89-9 Density 1.158 g/cm3
PSA 26.30000 LogP 2.61100
Solubility N/A Melting Point N/A
Formula C10H11ClO2 Boiling Point 297.1 °C at 760 mmHg
Molecular Weight 198.649 Flash Point 110.6 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 5139-89-9 (4-PHENOXYBUTYRYL CHLORIDE) Hazard Symbols R34:Causes burns.;
Synonyms

Butyrylchloride, 4-phenoxy- (6CI,7CI,8CI);4-Phenoxybutanoyl chloride;4-Phenoxybutyryl chloride;

Article Data 15

Butanoyl chloride,4-phenoxy- 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

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