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  • 4-Fluorobenzyl chloride
Name:4-Fluorobenzyl chloride
CAS No:352-11-4

PRODUCT DESCRIPTION

【Name】
4-Fluorobenzyl chloride
【Iupac name】
1-(chloromethyl)-4-fluorobenzene
【CAS Registry number】
352-11-4
【Synonyms】
alpha-Chloro-4-fluorotoluene
1-(chloromethyl)-4-fluorobenzene
1-(chloromethyl)-4-fluoro benzene
alpha-Chloro-p-fluorotoluene
【EINECS(EC#)】
206-516-4
【Molecular Formula】
C7H6ClF (Products with the same molecular formula)
【Molecular Weight】
144.58
【Inchi】
InChI=1/C7H6ClF/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
【InChIKey】
IZXWCDITFDNEBY-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1CCl)F
【MOL File】
352-11-4.mol

Chemical and Physical Properties

【Appearance】
clear, colorless liquid
【Density】
1.207
【Melting Point】
-18℃
【Boiling Point】
181.2℃
【Refractive Index】
1.512-1.514
【Flash Point】
65℃
【Solubilities】
Insoluble
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29036990
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area. Store protected from moisture.
【Computed Properties】
Molecular Weight:144.573943 [g/mol]
Molecular Formula:C7H6ClF
XLogP3:2.6
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Exact Mass:144.014206
MonoIsotopic Mass:144.014206
Topological Polar Surface Area:0
Heavy Atom Count:9
Formal Charge:0
Complexity:77
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
C:Corrosive
【Risk Statements】
R22;R34
【Safety Statements 】
S26;S36/37/39;S45
【HazardClass】
8
【Hazard Note】

Corrosive/Lachrymatory

【PackingGroup 】
III
【Sensitive】
Lachrymatory
【Transport】
UN 2920 8/PG 2
【Specification】

The 4-Fluorobenzyl chloride?with cas registry number of 352-11-4 is also known as alpha-Chloro-p-fluorotoluene.?Both its systematic name and IUPAC name are the same which is called 1-(chloromethyl)-4-fluorobenzene. This chemical is clear colorless to slightly yellow liquid which is sensitive to lachrymatory. Its EINECS?registry number?is?206-516-4.

The physical properties about this chemical are:?(1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 50.04; (6)ACD/BCF (pH 7.4): 50.04; (7)ACD/KOC (pH 5.5): 572.8; (8)ACD/KOC (pH 7.4): 572.8; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.505; (13)Molar Refractivity: 36.01 cm3; (14)Molar Volume: 121.3 cm3; (15)Surface Tension: 32.4 dyne/cm; (16)Density: 1.191 g/cm3; (17)Flash Point: 64 °C; (18)Enthalpy of Vaporization: 40.07 kJ/mol; (19)Boiling Point: 181.6 °C at 760 mmHg; (20)Vapour Pressure: 1.15 mmHg at 25°C ; (21)Refractive index: 1.512-1.514.

Preparation of?4-Fluorobenzyl chloride: it can be made by?4-fluoro-benzyl alcohol with reagent HCl. This reaction is?Chlorination which occurs at temperature of 70 ℃. The reaction time is about 3.5 hours. And the yield is 72.7%.

Uses of?4-Fluorobenzyl chloride: it can react with?piperidine to give?N-(4-Fluorbenzyl)-piperidin by using?solvent toluene. The yield is 92%.

When you are using this chemical, please be cautious about it as the following:
This chemcial is harmful if swallowed. And it can cause burns. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you feel unwell, seek medical advice immediately (show the label whenever possible).

You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1ccc(F)cc1;
(2)InChI: InChI=1/C7H6ClF/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2;
(3)InChIKey: IZXWCDITFDNEBY-UHFFFAOYAJ

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