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| CAS No.: | 111-50-2 |
|---|---|
| Name: | Adipoyl chloride |
| Article Data: | 110 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H8Cl2O2 |
| Molecular Weight: | 183.034 |
| Synonyms: | Hexanedioyl dichloride;Adipoylchloride (6CI,8CI);1,4-Bis(chlorocarbonyl)butane;Adipic acid dichloride;Adipoyl dichloride;Adipyl chloride;Adipyl dichloride;Hexanedioic aciddichloride;Hexanedioic dichloride; |
| EINECS: | 203-876-4 |
| Density: | 1.265 g/cm3 |
| Melting Point: | 262-264 °C |
| Boiling Point: | 273.9 °C at 760 mmHg |
| Flash Point: | 99.4 °C |
| Solubility: | Reacts with water |
| Appearance: | colourless to dark brown liquid with a pungent odour |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-29-20/21/22-14 |
| Safety: | 26-36/37/39-45-8 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 34.14000 |
| LogP: | 2.07760 |
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| Conditions | Yield |
|---|---|
| With phosgene; N,N-dimethyl-formamide In toluene at 50 - 55℃; | 98.2% |
| With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 4h; | 91% |
| With thionyl chloride at 120℃; for 4h; | 81.2% |
- 6066-82-6
1-hydroxy-pyrrolidine-2,5-dione
- 627-91-8
adipic acid monomethyl ester
A
- 111-50-2
Adipic acid dichloride
B
- 118380-06-6
1-methyl 6-succinimidyl adipate
| Conditions | Yield |
|---|---|
| With triethylamine In thionyl chloride; dichloromethane | A n/a B 87.5% |
| With triethylamine In thionyl chloride; dichloromethane | A n/a B 87.5% |
| Conditions | Yield |
|---|---|
| With phosgene; N,N-dimethyl-formamide In toluene at 50 - 55℃; Product distribution / selectivity; | A n/a B 78.3% |
B
- 111-50-2
Adipic acid dichloride
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In pyridine; chloroform | A 65.8% B n/a |
| Conditions | Yield |
|---|---|
| With zinc(II) chloride |
- 32564-25-3
bis(4-nitrophenyl)adipate
A
- 100-02-7
4-nitro-phenol
B
- 73430-11-2
mono-p-nitrophenyl adipate
C
- 111-50-2
Adipic acid dichloride
| Conditions | Yield |
|---|---|
| With water at 25℃; Rate constant; hydrolysis in the presence or absence of human serum albumin in buffered soln.; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: nitric acid 2: phosphorus pentachloride View Scheme |
- 110-94-1
1,5-pentanedioic acid
- 124-04-9
Adipic acid
- 110-15-6
succinic acid
A
- 2873-74-7
gloutaric dichloride
B
- 543-20-4
succinoyl dichloride
C
- 111-50-2
Adipic acid dichloride
| Conditions | Yield |
|---|---|
| With thionyl chloride at 20℃; |
- 773837-37-9
sodium cyanide
- 110-56-5
1,4-dichlorobutane
A
- 1575-61-7
5-Chlorovaleroyl chloride
B
- 111-50-2
Adipic acid dichloride
| Conditions | Yield |
|---|---|
| Stage #1: sodium cyanide; 1,4-dichlorobutane With tetrabutylammomium bromide In water at 80 - 85℃; for 6h; Large scale; Stage #2: With hydrogenchloride In water at 55 - 70℃; for 5h; Large scale; Stage #3: With thionyl chloride at 20 - 30℃; for 18h; Large scale; | A 422 kg B 163 kg |
| Conditions | Yield |
|---|---|
| With zinc(II) chloride In dichloromethane at 20℃; for 24h; | 100% |
| With aluminium trichloride | 58% |
| With aluminum (III) chloride at 50 - 60℃; for 2h; | 50% |
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Specification
The Hexanedioyl dichloride, with the CAS registry number 111-50-2 and EINECS registry number 203-876-4, is also called 1,4-Butanedicarbonyl chloride. It belongs to the product category of Industrial/Fine Chemicals. And it should be stored in the refrigerator. The molecular formula of the chemical is C6H8Cl2O2.
The characteristics of Hexanedioyl dichloride are as followings: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): 1.52; (5)ACD/BCF (pH 5.5): 8.48; (6)ACD/BCF (pH 7.4): 8.48; (7)ACD/KOC (pH 5.5): 160.75; (8)ACD/KOC (pH 7.4): 160.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 39.6 cm3; (15)Molar Volume: 144.5 cm3; (16)Polarizability: 15.7×10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.265 g/cm3; (19)Flash Point: 99.4 °C; (20)Enthalpy of Vaporization: 51.23 kJ/mol; (21)Boiling Point: 273.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00557 mmHg at 25°C.
Preparation of Hexanedioyl dichloride: This chemical can be prepared by hexanedioic acid. The reaction will need reagent SOCl2. The reaction time is 4 hours with temperature of 120°C, and the yield is about 81.2%.
Uses of Hexanedioyl dichloride: It can react with 4-methyl-aniline to produce N,N'-di-p-tolyl-adipamide. This reaction will need reagent pyridine. The reaction time is 24 hours with temperature of 20°C, and the yield is about 67%.
You should be cautious while dealing with this chemical. It reacts violently with water, and will liberates toxic gas. It is also harmful by inhalation, in contact with skin and if swallowed, and may cause burns. Therefore, you had better take the following instructions: Keep container dry; Wear suitable protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Cl)CCCCC(Cl)=O
(2)InChI: InChI=1/C6H8Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2
(3)InChIKey: PWAXUOGZOSVGBO-UHFFFAOYAI