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1-Allyloxy-4-chlorobenzene

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Name

1-Allyloxy-4-chlorobenzene

EINECS N/A
CAS No. 13997-70-1 Density 1.098 g/cm3
PSA 9.23000 LogP 2.90480
Solubility N/A Melting Point N/A
Formula C9H9ClO Boiling Point 231.6 °C at 760 mmHg
Molecular Weight 168.623 Flash Point 98.8 °C
Transport Information N/A Appearance cream
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 13997-70-1 (1-ALLYLOXY-4-CHLORO BENZENE) Hazard Symbols N/A
Synonyms

Benzene,1-chloro-4-(2-propenyloxy)- (9CI);Ether, allyl p-chlorophenyl (6CI,8CI);1-(Allyloxy)-4-chlorobenzene;1-Chloro-4-(2-propenyloxy)benzene;Allyl4-chlorophenyl ether;Allyl p-chlorophenyl ether;NSC 86572;p-Chlorophenylallyl ether;

Article Data 49

1-Allyloxy-4-chlorobenzene Specification

The IUPAC name of 1-Allyloxy-4-chlorobenzene is 1-chloro-4-prop-2-enoxybenzene. With CAS register number 13997-70-1, it is also named as Benzene, 1-chloro-4- (2-propenyloxy)-. The molecular formula about this chemical is C9H9ClO and molecular weight is 168.62. The product's categories are Aromatic Compounds; Monomer.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 9.23 Å2; (7)Index of Refraction: 1.522; (8)Molar Refractivity: 46.81 cm3; (9)Molar Volume: 153.4 cm3; (10)Polarizability: 18.55×10-24 cm3; (11)Surface Tension: 33.1 dyne/cm; (12)Enthalpy of Vaporization: 44.93 kJ/mol; (13)Vapour Pressure: 0.0937 mmHg at 25°C; (14)Rotatable Bond Count: 3; (15)Exact Mass: 168.034193; (16)MonoIsotopic Mass: 168.034193; (17)Topological Polar Surface Area: 9.2; (18)Heavy Atom Count: 11; (19)Complexity: 117.

Preparation of 1-Allyloxy-4-chlorobenzene: It can be obtained by allyloxy-benzene. This reaction will need reagents NaClO2, moist alumina, (salen)Mn(III) and solvent CH2Cl2 at temperature of 25°C. The reaction time is 45 min. The yield is about 60%.

Uses of 1-Allyloxy-4-chlorobenzene: It can be used to produce 2-allyl-4-chloro-phenol at temperature of 220 - 240 °C. The reaction time is 2 hours. The yield is about 93%.

You can still convert the following datas into molecular structure:
1. SMILES: Clc1ccc(OC\C=C)cc1
2. InChI: InChI=1/C9H9ClO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2
3. InChIKey: KWXDOKLIYYAHJN-UHFFFAOYAX
4. Std. InChI: InChI=1S/C9H9ClO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2
5. Std. InChIKey: KWXDOKLIYYAHJN-UHFFFAOYSA-N

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