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5121-00-6

Basic Information
CAS No.: 5121-00-6
Name: 2-(1-NAPHTHYL)ETHANOYL CHLORIDE
Article Data: 106
Molecular Structure:
Molecular Structure of 5121-00-6 (2-(1-NAPHTHYL)ETHANOYL CHLORIDE)
Formula: C12H9ClO
Molecular Weight: 204.656
Synonyms: (Naphthalen-1-yl)acetylchloride;1-Naphthylacetyl chloride;2-(1-Naphthyl)acetyl chloride;a-Naphthylacetyl chloride;naphthalen-1-ylacetyl chloride;1-Naphthylacetyl chloride;1-Naphthaleneacetyl chloride;2-(Naphth-1-yl)ethanoyl chloride;2-naphthylacetyl chloride;
Density: 1.241 g/cm3
Melting Point: 137-139 °C(Solv: ligroine (8032-32-4); dichloromethane (75-09-2))
Boiling Point: 333.7 °C at 760 mmHg
Flash Point: 156.4 °C
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-36/37/39
PSA: 17.07000
LogP: 3.14770
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  • 1-NAPHTHALENEACETYL CHLORIDE  CAS NO.5121-00-6

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Specification

The 1-Naphthaleneacetylchloride, with the CAS registry number 5121-00-6, has the systematic name of naphthalen-1-ylacetyl chloride. It belongs to the following product categories: Carbonyl Chlorides; Carbonyl Chlorides; Fused Ring Systems. And the molecular formula of the chemical is C12H9ClO.

The characteristics of 1-Naphthaleneacetylchloride are as followings: (1)ACD/LogP: 3.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.46; (4)ACD/LogD (pH 7.4): 3.46; (5)ACD/BCF (pH 5.5): 252.93; (6)ACD/BCF (pH 7.4): 252.93; (7)ACD/KOC (pH 5.5): 1826.72; (8)ACD/KOC (pH 7.4): 1826.72; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 58.52 cm3; (15)Molar Volume: 164.8 cm3; (16)Polarizability: 23.2×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.241 g/cm3; (19)Flash Point: 156.4 °C; (20)Enthalpy of Vaporization: 57.66 kJ/mol; (21)Boiling Point: 333.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000134 mmHg at 25°C. 

Uses of 1-Naphthaleneacetylchloride: It can react with 1-methyl-piperazine to produce 1-(4-methyl-πperazin-1-yl)-2-naphthalen-1-yl-ethanone. This reaction will need reagent triethylamine, and the menstruum diethyl ether. The reaction time is 20 hours with temperature of 20°C, and the yield is about 90%. 

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.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(=O)Cc2cccc1ccccc12
(2)InChI: InChI=1/C12H9ClO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2
(3)InChIKey: DSVAZLXLRDXHKO-UHFFFAOYAN