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| CAS No.: | 57-15-8 |
|---|---|
| Name: | Chlorobutanol |
| Article Data: | 31 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H7Cl3O |
| Molecular Weight: | 177.458 |
| Synonyms: | 1,1,1-Trichloro-tert-butyl alcohol;2,2,2-Trichloro-1,1-dimethylethanol;2-(Trichloromethyl)-2-propanol;Acetonchloroform;Acetonechloroform;Anhydrous chlorobutanol;1,1,1-Trichloro-2-methyl-2-propanol;Chlorbutol;Chloreton;Chloretone;Chlortran;Clortran;Dentalone;Khloreton;NSC 44794;NSC 5208;Sedaform;Trichloro-tert-butyl alcohol;Trichlorobutanol;b,b,b-Trichloro-tert-butyl alcohol;Trichloro-tert-buty alcohol; |
| EINECS: | 200-317-6 |
| Density: | 1.405 g/cm3 |
| Melting Point: | ~78°C |
| Boiling Point: | 166.999 °C at 760 mmHg |
| Flash Point: | 61.787 °C |
| Solubility: | 8g/L(20 oC) |
| Appearance: | Colorless crystals |
| Hazard Symbols: | R22:Harmful if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 49.69000 |
| LogP: | 4.19070 |
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
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| Conditions | Yield |
|---|---|
| With potassium tert-butylate; ammonia at -75 - -65℃; for 0.5h; | 82% |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene for 24h; Addition; | 75% |
| With potassium hydroxide at -5℃; for 2h; Product distribution; different amounts of reaction partners, var. temperature and time and amount of KOH; | 71% |
| Conditions | Yield |
|---|---|
| With tetra-(n-butyl)ammonium iodide; N,N-dimethyl-formamide electrochemical reaction; | 65% |
| In N,N-dimethyl-formamide at 0 - 30℃; cathodic reduction; | 45% |
| Conditions | Yield |
|---|---|
| With alkali |
| Conditions | Yield |
|---|---|
| With potassium hydroxide |
- 917-64-6
methyl magnesium iodide
- 76-02-8
Trichloroacetyl chloride
- 57-15-8
1,1,1-trichloro-2-methyl-2-propanol
| Conditions | Yield |
|---|---|
| With diethyl ether |
| Conditions | Yield |
|---|---|
| With sodium iodide In 1,2-dimethoxyethane |
- 930-68-7
cyclohexenone
- 94-36-0
dibenzoyl peroxide
A
- 59992-07-3
benzoic acid-(2,2,2-trichloro-1,1-dimethyl-ethyl ester)
C
- 57-15-8
1,1,1-trichloro-2-methyl-2-propanol
| Conditions | Yield |
|---|---|
| In benzene for 48h; Product distribution; Heating; |
| Conditions | Yield |
|---|---|
| With diethyl ether |
| Conditions | Yield |
|---|---|
| at 2 - 3℃; |
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Chemistry
Molecular Structure of Chlorobutanol (CAS NO.57-15-8):
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IUPAC Name: 1,1,1-trichloro-2-methylpropan-2-ol
CAS Number: 57-15-8
Molecular Formula: C4H7Cl3O
Molecular Weight: 177.46
H bond acceptors: 1
H bond donors: 1
Freely Rotating Bonds: 1
Polar Surface Area: 20.23Å2
Index of Refraction: 1.491
Molar Refractivity: 36.59 cm3
Molar Volume: 126.3 cm3
Surface Tension: 37.9 dyne/cm
Enthalpy of Vaporization: 46.98 kJ/mol
Vapour Pressure: 0.574 mmHg at 25°C
Density: 1.404g/cm3
Melting Point: -78°C
Boiling Point: 167 °C at 760 mmHg
Flash Point: 61.8 °C
Stability:Stable. Generates toxic fumes on combustion.
InChI
InChI=1/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
Smiles
C(C(Cl)(Cl)Cl)(C)(C)
Classification Code: Drug / Therapeutic Agent; Mutation data; Pharmaceutic Aids; Pharmaceutic aid [antimicrobial agent]; Preservatives, pharmaceutical; Reproductive Effect; Skin / Eye Irritant
Toxicity Data With Reference
| 1. | skn-rbt 850 µg MLD | XEURAQ U.S. Atomic Energy Commission, University of Rochester, Research and Development Reports. (Rochester, NY) MDDC-1715 | ||
| 2. | eye-rbt 9180 µg/30 S MLD | XEURAQ U.S. Atomic Energy Commission, University of Rochester, Research and Development Reports. (Rochester, NY) MDDC-1715 | ||
| 3. | mmo-sat 20 µmol/plate | MUREAV Mutation Research. 90 (1981),91. | ||
| 4. | cyt-smc 10 mmol/tube | HEREAY Hereditas. 33 (1947),457. | ||
| 5. | orl-dog LDLo:238 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 8 (1901),77. | ||
| 6. | orl-rbt LDLo:213 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 8 (1901),77. | ||
| 7. | par-frg LDLo:800 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 8 (1901),77. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Poison by ingestion. A narcotic. A skin and eye irritant. Mutation data reported. See also CHLORAL HYDRATE, which acts similarly. Dangerous; can react with oxidizing materials. Combustible when exposed to heat or flame. When heated to decomposition it emits toxic fumes of Cl−. See also PHOSGENE.
Specification
Chlorobutanol , with CAS number of 57-15-8, can be called 1,1,1-Trichloro-tert-butyl alcohol ; 2,2,2-Trichloro-1,1-dimethylethanol ; 2-(Trichloromethyl)-2-propanol ; Acetochlorone ; Anhydrous chlorobutanol ; b,b,b-Trichloro-tert-butyl alcohol ; Trichloro-tert-butyl alcohol . Chlorobutanol (CAS NO.57-15-8) is mainly used for anti-emetics, local analgesic as pharmaceutical raw materials.Besides, it can be used as sterilization. It can also be used for organic synthesis.