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  • 1-Propanone,3-chloro-1-phenyl
Name:1-Propanone,3-chloro-1-phenyl
CAS No:936-59-4

PRODUCT DESCRIPTION

【Name】
1-Propanone,3-chloro-1-phenyl-
【CAS Registry number】
936-59-4
【Synonyms】
Propiophenone,3-chloro- (7CI,8CI)
1-Phenyl-3-chloro-1-propanone
2-Chloroethyl phenylketone
3-Chloro-1-phenyl-1-propanone
NSC 227202
NSC37238
b-Chloroethyl phenyl ketone
b-Chloropropiophenone
w-Chloropropiophenone
【EINECS(EC#)】
213-317-6
【Molecular Formula】
C9H9ClO (Products with the same molecular formula)
【Molecular Weight】
168.62
【Inchi】
InChI=1/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
【InChIKey】
KTJRGPZVSKWRTJ-UHFFFAOYSA-N
【MOL File】
936-59-4.mol

Chemical and Physical Properties

【Appearance】
faintly yellow to tan crystalline powder
【Density】
1.132g/cm3
【Melting Point】
48-50℃
【Boiling Point】
113-115℃ (4 mmHg)
【Refractive Index】
1.5578 (20 C)
【Flash Point】
>110℃
【Water】
Insoluble
【Solubilities】
Insoluble
【Stability】
Stable. Incompatible with strong bases, strong oxidizing agents.
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:168.62016 [g/mol]
Molecular Formula:C9H9ClO
XLogP3:2.2
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:3
Tautomer Count:2
Exact Mass:168.034193
MonoIsotopic Mass:168.034193
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Formal Charge:0
Complexity:128
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 Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:16

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【Specification】

The IUPAC name of?3-Chloropropiophenone is?3-chloro-1-phenylpropan-1-one. With the?CAS registry number 936-59-4,?it is also named as 2-Chloroethyl phenyl ketone.?The product's category is?Ketones.?It is faintly yellow to tan crystalline powder?which is stable and?incompatible with strong bases, strong oxidizing agents. Additionally,?this chemical should be sealed in the container and stored in the cool and dry place.?

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 29.09; (6)ACD/BCF (pH 7.4): 29.09; (7)ACD/KOC (pH 5.5): 388.49; (8)ACD/KOC (pH 7.4): 388.49; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 45.76 cm3; (14)Molar Volume: 148.8 cm3; (15)Polarizability: 18.14×10-24 cm3; (16)Surface Tension: 38.4 dyne/cm; (17)Enthalpy of Vaporization: 50.11 kJ/mol; (18)Vapour Pressure: 0.0104 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 2; (21)Exact Mass: 168.034193; (22)MonoIsotopic Mass: 168.034193; (23)Topological Polar Surface Area: 17.1; (24)Heavy Atom Count: 11; (25)Complexity: 128.

Preparation of 3-Chloropropiophenone: It can be obtained by 3-chloro-propionyl chloride?and benzene.?This reaction needs reagent?AlCl3.??

Uses of 3-Chloropropiophenone:?It is used to produce Bupropion. And it also can used in?the organic synthesis. For example: it can react with?methylmagnesium iodide to get 4-chloro-2-phenyl-butan-2-ol. This reaction needs?diethyl ether.
?

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, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1ccccc1)CCCl
2.?InChI:InChI=1/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2

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