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1-(4-Chlorophenyl)-1-cyclobutanecarboxylic acid

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Name

1-(4-Chlorophenyl)-1-cyclobutanecarboxylic acid

EINECS 256-847-3
CAS No. 50921-39-6 Density 1.335 g/cm3
PSA 37.30000 LogP 2.84630
Solubility N/A Melting Point 80-90 °C
Formula C11H11ClO2 Boiling Point 350.422 °C at 760 mmHg
Molecular Weight 210.66 Flash Point 165.73 °C
Transport Information N/A Appearance light yellow to purple crystalline powder
Safety 37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 50921-39-6 (1-(4-Chlorophenyl)-1-cyclobutanecarboxylic acid) Hazard Symbols IrritantXi
Synonyms

1-(4-Chlorophenyl)-1-cyclobutanecarboxylicacid;1-(4-Chlorophenyl)cyclobutanecarboxylic acid;1-(p-Chlorophenyl)cyclobutanecarboxylic acid;

Article Data 9

1-(4-Chlorophenyl)-1-cyclobutanecarboxylic acid Specification

The IUPAC name of 1-(4-Chlorophenyl)-1-cyclobutanecarboxylic acid is 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid. With the CAS registry number 50921-39-6, it is also named as Cyclobutanecarboxylicacid, 1-(4-chlorophenyl)-. The product is light yellow to purple crystalline powder, which should be stored in closed, cool and dry place. In addition, its molecular formula is C11H11ClO2 and its molecular weight is 210.66.

The other characteristics of 1-(4-Chlorophenyl)-1-cyclobutanecarboxylic acid  can be summarized as: (1)EINECS: 256-847-3; (2)ACD/LogP: 2.71; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.449; (5)ACD/BCF (pH 5.5): 3.702; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 38.886; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 53.799 cm3; (14)Molar Volume: 157.793 cm3; (15)Surface Tension: 55.179 dyne/cm; (16)Density: 1.335 g/cm3; (17)Flash Point: 165.73 °C; (18)Melting Point: 80-90 °C; (19)Enthalpy of Vaporization: 62.791 kJ/mol; (20)Boiling Point: 350.422 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of this product: this chemical can be prepared by 1-(4-Chlorophenyl)cyclobutanecarbonitrile.



This reaction needs KOH and Bis-(2-hydroxy-ethyl) ether. The yield is 73 %.

Uses of this product: it can be used to produce 1-(4-Chlorophenyl)cyclobutylmethanol.



This reaction needs LiAlH4 and diethyl ether. The yield is 74 %.

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 gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(ccc1C2(CCC2)C(=O)O)Cl
(2)InChI: InChI=1/C11H11ClO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)
(3)InChIKey: XYSRHOKREWGGFE-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C11H11ClO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)
(5)Std. InChIKey: XYSRHOKREWGGFE-UHFFFAOYSA-N

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