CAS No.4830-93-7,1-CHLORO-4-PHENYLBUTANE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4830-93-7
Name:	1-CHLORO-4-PHENYLBUTANE
Article Data:	39

Formula:	C₁₀H₁₃Cl
Molecular Weight:	168.666
Synonyms:	(4-Chlorobutyl)benzene;1-(4-Chlorobutyl)benzene;1-Chloro-4-phenylbutane;4-Phenyl-1-chlorobutane;4-Phenylbutyl chloride;d-Chlorobutylbenzene;
EINECS:	225-408-8
Density:	1.012 g/cm³
Boiling Point:	247.8 °C at 760 mmHg
Flash Point:	101.4 °C
Solubility:	insoluble in water
Appearance:	clear colorless liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	24/25-36-26
PSA:	0.00000
LogP:	3.24810

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Specification

The IUPAC name of (4-Chlorobutyl)benzene is 4-chlorobutylbenzene. With the CAS registry number 4830-93-7, it is also named as Benzene,(4-chlorobutyl)-. The product's categories are Aryl; C9 to C12; Halogenated Hydrocarbons. Besides, it is clear colorless liquid, which should be stored in sealed, dark, cool and dry place. In addition, its molecular formula is C₁₀H₁₃Cl and molecular weight is 168.66.

The other characteristics of this product can be summarized as: (1)EINECS: 225-408-8; (2)ACD/LogP: 4.00; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4; (5)ACD/LogD (pH 7.4): 4; (6)ACD/BCF (pH 5.5): 643.98; (7)ACD/BCF (pH 7.4): 643.98; (8)ACD/KOC (pH 5.5): 3566.08; (9)ACD/KOC (pH 7.4): 3566.08; (10)#H bond acceptors: 0; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 4; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 49.91 cm³; (15)Molar Volume: 166.6 cm³; (16)Surface Tension: 33.8 dyne/cm; (17)Density: 1.012 g/cm³; (18)Flash Point: 101.4 °C; (19)Enthalpy of Vaporization: 46.54 kJ/mol; (20)Boiling Point: 247.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0396 mmHg at 25 °C.

Preparation of (4-Chlorobutyl)benzene: first, please add Chlorobenzene and catalysts to the reactor by stirring. And then add dry HCl and Tertiary butyl chloride to react. After the reaction, please add sigwater to neutralize. At last, you can obtain this chemical by rectification.

Uses of (4-Chlorobutyl)benzene: this chemical is used as intermediate of butralin. Furthermore, it can react with Ethynyllithium; compound with ethane-1,2-diamine (1:1) to get Hex-5-ynyl-benzene.

This reaction needs Dimethylsulfoxide and Diethyl ether at temperature of 20 °C for 17 hours. The yield is 86 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing to avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
(1)SMILES: ClCCCCc1ccccc1
(2)InChI: InChI=1/C10H13Cl/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
(3)InChIKey: FLLZCZIHURYEQP-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C10H13Cl/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
(5)Std. InChIKey: FLLZCZIHURYEQP-UHFFFAOYSA-N