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| CAS No.: | 13997-70-1 |
|---|---|
| Name: | 1-ALLYLOXY-4-CHLORO BENZENE |
| Article Data: | 49 |
| Molecular Structure: | |
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| Formula: | C9H9ClO |
| Molecular Weight: | 168.623 |
| 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; |
| Density: | 1.098 g/cm3 |
| Boiling Point: | 231.6 °C at 760 mmHg |
| Flash Point: | 98.8 °C |
| Appearance: | cream |
| PSA: | 9.23000 |
| LogP: | 2.90480 |
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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%.
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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%.
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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