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Methyl 4-chlorobutyrate

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Name

Methyl 4-chlorobutyrate

EINECS 221-592-9
CAS No. 3153-37-5 Density 1.12 g/mL at 25 °C(lit.)
PSA 26.30000 LogP 1.17840
Solubility Slightly soluble in water. Melting Point N/A
Formula C5H9ClO2 Boiling Point 175-176 °C(lit.)
Molecular Weight 136.578 Flash Point 139 °F
Transport Information UN 3272 Appearance clear colourless liquid
Safety 37/39-26 Risk Codes 36/27/38
Molecular Structure Molecular Structure of 3153-37-5 (Methyl 4-chlorobutyrate) Hazard Symbols IrritantXi
Synonyms

Methyl 4-chlorobutyrate;Butyricacid, 4-chloro-, methyl ester (7CI,8CI);4-Chlorobutanoic acid methyl ester;4-Chlorobutyric acid methyl ester;Methyl 4-chlorobutanoate;Methyl4-chlorobutyrate;Methyl g-chlorobutyrate;Methyl w-chlorobutyrate;NSC 66271;g-Chlorobutyric acid methyl ester;

Article Data 30

Methyl 4-chlorobutyrate Synthetic route

96-48-0

4-butanolide

67-56-1

methanol

3153-37-5

methyl 4-chlorobutyrate

Conditions
ConditionsYield
Stage #1: 4-butanolide With dichlorotriphenoxyphosphorane In dichloromethane at -5 - 0℃;
Stage #2: methanol In dichloromethane at 45 - 50℃; Temperature;
93.1%
67-56-1

methanol

4635-59-0

4-Chlorobutanoyl chloride

3153-37-5

methyl 4-chlorobutyrate

Conditions
ConditionsYield
With pyridine at 25℃; for 18h;77%
5891-21-4

5-chloro-2-pentanone

108-24-7

acetic anhydride

A

3153-37-5

methyl 4-chlorobutyrate

B

6001-87-2

methyl 3-chloropropionate

Conditions
ConditionsYield
With oxygen; manganese(III) triacetate dihydrate at 90℃; under 3750.38 Torr; for 10h; Autoclave;A 76%
B 14%
67-56-1

methanol

628-20-6

4-Chlorobutyronitrile

3153-37-5

methyl 4-chlorobutyrate

Conditions
ConditionsYield
With hydrogenchloride
67-56-1

methanol

627-00-9

γ-chlorobutyric acid

3153-37-5

methyl 4-chlorobutyrate

Conditions
ConditionsYield
With sulfuric acid; benzene
With sulfuric acid
67-56-1

methanol

628-22-8

4-hydroxy-1-butanitrile

3153-37-5

methyl 4-chlorobutyrate

Conditions
ConditionsYield
With hydrogenchloride
67-56-1

methanol

28341-54-0

4-(4-nitrophenoxy)butanoic acid

3153-37-5

methyl 4-chlorobutyrate

Conditions
ConditionsYield
With hydrogenchloride; zinc(II) chloride anfangs unter Eiskuehlung, zuletzt bei Siedetemperatur;
623-42-7

butanoic acid methyl ester

A

817-76-5

2-chloropropyl methyl ester

B

3153-37-5

methyl 4-chlorobutyrate

Conditions
ConditionsYield
With N-chloropiperidine; 2,2'-azobis(isobutyronitrile) In trifluoroacetic acid at 30℃; Product distribution; Rate constant; Irradiation; relative rate constants, position selectivity, substrate selectivity;
With chlorine Irradiation.mit UV-Licht;
623-42-7

butanoic acid methyl ester

3153-37-5

methyl 4-chlorobutyrate

Conditions
ConditionsYield
With chlorine Irradiation.Dampfphase; UV-Licht;
61882-39-1

4-methoxy-butyryl chloride

3153-37-5

methyl 4-chlorobutyrate

Conditions
ConditionsYield
3-stdg. Erwarmen auf dem Dampfbad;

Methyl 4-chlorobutyrate Specification

This chemical is called Butanoic acid, 4-chloro-, methyl ester, and its CAS registry number is 3153-37-5. With the molecular formula of C5H9ClO2, its molecular weight is 136.58. Additionally, its product categories are Aromatic Esters; C2 to C5; Carbonyl Compounds; Esters. It should be sealed in the cool and dry place.

Other characteristics of the Butanoic acid, 4-chloro-, methyl ester can be summarised as followings: (1)XLogP3: 1.3; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 2; (4)Rotatable Bond Count: 4; (5)Exact Mass: 136.029107; (6)MonoIsotopic Mass: 136.029107; (7)Topological Polar Surface Area: 26.3; (8)Heavy Atom Count: 8; (9)Formal Charge: 0; (10)Complexity: 72.8; (11)Covalently-Bonded Unit Count: 1; (12)Feature 3D Acceptor Count: 1; (13)Effective Rotor Count: 4; (14)Conformer Sampling RMSD: 0.6; (15)CID Conformer Count: 23.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.InChI: InChI=1/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
2.Smiles: O=C(OC)CCCCl

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