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| CAS No.: | 554-14-3 |
|---|---|
| Name: | 2-Methylthiophene |
| Molecular Structure: | |
|
|
|
| Formula: | C5H6S |
| Molecular Weight: | 98.1686 |
| Synonyms: | a-Methylthiophene; |
| EINECS: | 209-063-0 |
| Density: | 1.031 g/cm3 |
| Melting Point: | -63 °C(lit.) |
| Boiling Point: | 107.9 °C at 760 mmHg |
| Flash Point: | 7.2 °C |
| Solubility: | Immiscible with water |
| Appearance: | clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 F,  Xn,  Xi
|
| Risk Codes: | 11-22-36/37/38-37 |
| Safety: | 16-37/39-26-36-33-7/9 |
| Transport Information: | UN 1993 3/PG 2 |
| PSA: | 28.24000 |
| LogP: | 2.05650 |
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| Conditions | Yield |
|---|---|
| Au/X40S catalyst at 280℃; under 413.729 Torr; Product distribution / selectivity; Inert atmosphere; | 100% |
- 17249-82-0
2-chloro-5-methylthiophene
- 554-14-3
2-Methylthiophene
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen; potassium hydroxide at 80℃; under 60006 Torr; for 24h; | 97.11% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-Chloromethylthiophene With lithium naphthalenide In tetrahydrofuran at 20℃; Inert atmosphere; Flow reactor; Stage #2: With methanol Inert atmosphere; Flow reactor; | 97% |
| Conditions | Yield |
|---|---|
| X-3R2 catalyst at 280℃; under 413.729 Torr; Product distribution / selectivity; Inert atmosphere; | 91% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In chloroform at 20℃; for 24h; Irradiation; Inert atmosphere; | 87% |
| In acetonitrile at 563.2℃; Kinetics; Further Variations:; Temperatures; Pyrolysis; |
- 188290-36-0
thiophene
- 554-14-3
2-Methylthiophene
| Conditions | Yield |
|---|---|
| 77% |
| Conditions | Yield |
|---|---|
| With potassium carbonate; tris-(o-tolyl)phosphine; copper(l) chloride; tris-(dibenzylideneacetone)dipalladium(0) In N,N-dimethyl-formamide at 60℃; for 0.0833333h; | 73% |
| With tris-(dibenzylideneacetone)dipalladium(0); cesium fluoride; tris-(o-tolyl)phosphine; copper(I) bromide In 1-methyl-pyrrolidin-2-one at 60℃; for 0.0833333h; Inert atmosphere; | 94 %Chromat. |
| Conditions | Yield |
|---|---|
| With Lawessons reagent In toluene at 20 - 110℃; for 3.5h; Concentration; Time; | A 6% B 66% |
| Conditions | Yield |
|---|---|
| With (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; caesium carbonate In N,N-dimethyl acetamide at 20℃; for 16h; Irradiation; Inert atmosphere; | A 21 %Chromat. B 61% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; hydrogen sulfide In water at 50 - 60℃; for 2h; Substitution; | 60% |
| With hydrogenchloride; hydrogen sulfide at 50 - 60℃; Product distribution; other solvents (methanol, ethylene glycol, acetic acid); other acid catalysts (perchloric acid, hydrochloric acid, trifluoroacetic acid), other temperatures; | 5% |
| With hydrogenchloride; hydrogen sulfide at 50 - 60℃; | 5% |
| With hydrogen sulfide; RbNaY zeolite at 349.9℃; under 760 Torr; Product distribution; Mechanism; other catalysts (LiNaY, NaY, KNaY CsNaY zeolites); | |
| With aluminum oxide; hydrogen sulfide at 350℃; |
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Chemistry
Product Name: 2-Methylthiophene (CAS NO.554-14-3)
Molecular formula:C5H6S
Molar mass: 98.17 g/mol
State: white to light yellow crystal powde
Flash Point: 45 °F
Melting point: -63 °C(lit.)
Boiling Point: 113 °C at 760 mmHg
Vapour Pressure: 47.6 mm Hg ( 37.7 °C)
Density: 1.014 g/mL at 25 °C(lit.)
Solubility: immiscible
Storage temp: Flammables area
Index of Refraction: 1.531
Molar Refractivity: 29.46 cm3
Molar Volume: 95.1 cm3
XLogP3-AA: 2.3
H-Bond Donor: 0
H-Bond Acceptor: 0
Structure Descriptors of 2-Methylthiophene (CAS NO.554-14-3):
Product Categories:
IUPAC Name: 2-methylthiophene
Canonical SMILES: CC1=CC=CS1
InChI: InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
InChIKey: XQQBUAPQHNYYRS-UHFFFAOYSA-NThiophenes; Heterocycles; Thiophene&Benzothiophene; thiophene Flavor; Chemistry; Building Blocks; Heterocyclic Building Blocks
Production
By adding The carbon tetrachloride, o-nitro-toluene and azobisisobutyronitrile in aqueous solution into reaction tank, stirring heated, dropping bromine in carbon tetrachloride solution, then keep dropping back to finish and continue to return for 5-6h, at last ,bromide o-nitro benzyl bromide is generated.
Toxicity Data With Reference
| 1. | orl-rat LD50:3200 mg/kg | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,87. | ||
| 2. | ipr-rat LD50:1 g/kg | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,87. | ||
| 3. | orl-mus LD50:1460 mg/kg | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,87. | ||
| 4. | ihl-mus LC50:11,500 mg/m3/2H | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,87. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by ingestion. Mildly toxic by inhalation. A very dangerous fire hazard when exposed to heat or flame. Ignites on contact with nitric acid. When heated to decomposition it emits toxic fumes of SOx. See also SULFIDES.
Safety Information of 2-Methylthiophene (CAS NO.554-14-3):
Hazard Codes: F
,Xn
,Xi
Risk Statements:
11: Highly Flammable
22: Harmful if swallowed
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements:
7: Keep container tightly closed
9: Keep container in a well-ventilated place
16: Keep away from sources of ignition - No smoking
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
33: Take precautionary measures against static discharges
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
Specification
2-Methylthiophene , its CAS NO. is 554-14-3, the synonyms are alpha-Methylthiophene ; Thiophene, 2-methyl- .