CAS No.49763-65-7,4-PENTYLBENZOYL CHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	49763-65-7
Name:	4-PENTYLBENZOYL CHLORIDE
Article Data:	18

Formula:	C₁₂H₁₅ClO
Molecular Weight:	210.704
Synonyms:	4-Pentylbenzoylchloride;4-n-Pentylbenzoyl chloride;p-(n-Amyl)benzoyl chloride;p-Pentylbenzoyl chloride;4-pentylbenzoyl chloride;
EINECS:	256-478-8
Density:	1.063 g/cm³
Boiling Point:	288.4 °C at 760 mmHg
Flash Point:	130.3 °C
Solubility:	Reacts with water.
Appearance:	clear light yellow liquid
Hazard Symbols:	R34:Causes burns.;
Risk Codes:	34
Safety:	26-36/37/39-45
Transport Information:	UN 3265 8/PG 2
PSA:	17.07000
LogP:	3.79830

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Specification

The Benzoyl chloride,4-pentyl-, with the CAS registry number 49763-65-7 and EINECS registry number 256-478-8, has the systematic name and IUPAC name of 4-pentylbenzoyl chloride. It is a kind of clear light yellow liquid, and belongs to the following product categories: Acid Halides; Carbonyl Compounds; Organic Building Blocks. And the molecular formula of the chemical is C₁₂H₁₅ClO. What's more, it is always used as Intermediates of Liquid Crystals.

The characteristics of Benzoyl chloride,4-pentyl- are as followings: (1)ACD/LogP: 4.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.79; (4)ACD/LogD (pH 7.4): 4.79; (5)ACD/BCF (pH 5.5): 2595.17; (6)ACD/BCF (pH 7.4): 2595.17; (7)ACD/KOC (pH 5.5): 9670.65; (8)ACD/KOC (pH 7.4): 9670.65; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 59.94 cm³; (15)Molar Volume: 198.1 cm³; (16)Polarizability: 23.76×10^-24cm³; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 1.063 g/cm³; (19)Flash Point: 130.3 °C; (20)Enthalpy of Vaporization: 52.76 kJ/mol; (21)Boiling Point: 288.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00234 mmHg at 25°C.

Uses of Benzoyl chloride,4-pentyl-: It can react with 4-Aminomethyl-2-methoxy-phenol to produce N-(4-hydroxy-3-methoxy-benzyl)-4-pentyl-benzamide. This reaction will need reagent dimethylformamide and diethyl ether. And the yield is about 71%.

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; 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)c1ccc(cc1)CCCCC
(2)InChI: InChI=1/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3
(3)InChIKey: FBBRKYLXMNQFQU-UHFFFAOYAV