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18496-54-3

Basic Information
CAS No.: 18496-54-3
Name: 4-Phenylbutyryl chloride
Article Data: 95
Cas Database
Molecular Structure:
Molecular Structure of 18496-54-3 (4-Phenylbutyryl chloride)
Formula: C10H11ClO
Molecular Weight: 182.65
Synonyms: Butyrylchloride, 4-phenyl- (6CI,8CI);4-Phenylbutanoyl chloride;4-Phenylbutyric acidchloride;Benzenebutanoylchloride;g-Phenylbutyric chloride;g-Phenylbutyryl chloride;
EINECS: N/A
Density: 1.115 g/cm3
Melting Point: 96.5-99 °C(Solv: ligroine (8032-32-4); dichloromethane (75-09-2))
Boiling Point: 262.623 °C at 760 mmHg
Flash Point: 115.354 °C
Solubility: It reacts with water.
Appearance: N/A
Hazard Symbols: R34:;
Risk Codes: 34
Safety: 26-36/37/39-45
Transport Information: UN 3265
PSA: 17.07000
LogP: 2.77470
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Specification

The 4-Phenylbutyryl chloride, with cas registry number 18496-54-3, has the systematic name of 4-phenylbutanoyl chloride. And it is also called Benzenebutanoyl chloride.

Physical properties about this chemical are: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.522; (8)Molar Refractivity: 49.947 cm3; (9)Molar Volume: 163.769 cm3; (10)Polarizability: 19.8×10-24cm3; (11)Surface Tension: 38.126 dyne/cm; (12)Enthalpy of Vaporization: 50.041 kJ/mol; (13)Vapour Pressure: 0.011 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-phenyl-butyric acid. This reaction will need reagent SOCl2 and pyridine. The reaction time is 90 min with reaction temperature of 20 - 40 ℃.

Uses of 4-phenyl-butyryl chloride: it can be used to produce 3,4-dihydro-2H-naphthalen-1-one. This reaction will need reagent AlCl3
benzene.

When you are using this chemical, please be cautious about it as the following:
The 4-Phenylbutyryl chloride may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)CCCc1ccccc1
(2)InChI: InChI=1/C10H11ClO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
(3)InChIKey: VQDQISMDUHBUFF-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C10H11ClO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
(5)Std. InChIKey: VQDQISMDUHBUFF-UHFFFAOYSA-N