2-Ethylthiophene

HCID 13388

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Basic information

CAS: 52006-63-0
Standard SMILES: CCc1cccs1
InChIKey: JCCCMAAJYSNBPR-UHFFFAOYSA-N
Molecular formula: C6H8S
Average molar mass: 112.19 g/mol
Monoisotopic mass: 112.03467143

Names & identifiers

Preferred name: 2-Ethylthiophene
IUPAC: 2-ethylthiophene
English name: 2-Ethylthiophene
Molecular formula: C6H8S
Molecular weight: 112.19

Names & synonyms

2-ETHYLTHIOPHENE872-55-9Thiophene, 2-ethyl-EINECS 212-830-2E5616Q8745DTXSID90862452RefChem:472043DTXCID40811213212-830-2o-EthylthiopheneETHYLTHIOPHENE2-ethyl-thiophene

Show more names

2-Ethylthiophene99%2-Ethylthiophene>2-Ethylthiophene 97%2-Ethylthiophene ,98%2-Ethylthiophene, GC 99%2-Ethylthiophene ISO 9001：2015 REACH

MFCD0000546152006-63-02-ethyl thiophene2-Ethylthiophene, 97%SCHEMBL55039SCHEMBL91161SCHEMBL126623SCHEMBL127120

Database identifiers

CAS: 52006-63-0、872-55-9
PubChem CID: 13388
DTXSID: DTXSID90862452
UNII: E5616Q8745
EC Number: 212-830-2
Nikkaji: J111B

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 28.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 52

Experimental & physicochemical properties

LogP2.87

Solubility0.292 mg/mL at 25 °C

Boiling Point133.00 °C. @ 760.00 mm Hg

Kovats Retention Index · 3 items

846；847；861；844；844；837；861；850；861.3；847；830；845；846；845；846；851

871；871；880；870；870；872；872；869；868；874；871；845；850；905；845；850；905；868；871；862.8

1179；1170；1172；1177；1177；1170；1167；1161；1162；1191；1179；1185；1183；1162；1173；1180；1182；1180；1182；1182.6

Physicochemical properties

Melting point: -66.9 °C · -66.9°C (estimate)
Boiling point: 132 · 132-134 °C (lit.)
Density: 0.99 g/mL · 0.99 g/mL at 25 °C (lit.)
vapor pressure: 60.9 at · 60.9 at 60.3 °C, 92.2 at 70.3 °C, 136 at 80.3 °C, 197 at 90.3 °C, 280 at 100.3 °C (Eon et al., 1971)
refractive index: 20 · n20/D 1.513(lit.)
FLAVIS Number: 15.072 · 15.072 | 2-Ethylthiophene
Flash point: 70 °F · 70 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: 0.29 g/l · 0.29g/l
form: liquid (estimate)
Specific Gravity: 0.99 · 0.990
color: yellow-green
Water Solubility: Not miscible or difficult to mix with water.
BRN: 105402 · 105402
Henry's Law Constant: 1.4 · 1.4×10-3 mol/(m3Pa) at 25℃, Yaws (2003)
InChI: 1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
InChIKey: JCCCMAAJYSNBPR-UHFFFAOYSA-N
SMILES: CCc1cccs1
LogP: 2.87 · 2.870
CAS DataBase Reference: 872 · 872-55-9(CAS DataBase Reference)
FDA UNII: 5616 Q8745 · E5616Q8745
NIST Chemistry Reference: 2 · Thiophene, 2-ethyl-(872-55-9)
UNSPSC Code: 85151701 · 85151701
NACRES: 24 · NA.24
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H302+H312+H332
Precautionary statements: 210 · P210-P233-P280-P301+P312-P303+P361+P353-P304+P340+P312
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,F
Risk Statements: 10 · 10-36/37/38-37-11
Safety Statements: 23 · 23-24/25-37/39-26-16-33-29-7/9
RIDADR: 1993 · UN 1993 3/PG 2
WGK Germany: 3 · 3
F: 8 · 8-10-13-23
Hazard Note: Irritant
HazardClass: 3 · 3
PackingGroup: II
HS Code: 29349990 · 29349990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (95.7%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (66%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (66%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 141 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 3 items

Chemical: Thiophene, 2-ethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Thiophene, 2-ethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (95.7%)；Acute Tox. 4 (66%)；Acute Tox. 4 (66%)；Acute Tox. 4 (66%)

Regulatory information

Regulatory Information · 3 items

Chemical: Thiophene, 2-ethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Thiophene, 2-ethyl-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

F: 8-10-13-23
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 2
hs_code: 29349990
risk_code: 10-36/37/38-37-11
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi,F
hazard_note: Irritant
safety_code: 23-24/25-37/39-26-16-33-29-7/9
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H226-H302+H312+H332
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
Precautionary statements: P210-P233-P280-P301+P312-P303+P361+P353-P304+P340+P312

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Applications · 4 items

UsesIngredient in crude petroleum.

Uses2-Ethylthiophene may be used as an analytical reference standard for the determination of the analyte in wastewater samples, diesel particulate matter and diesel fuel and industrial cooked ham by various chromatography techniques.

Uses2-Ethylthiopheneis used in production of bispyranilidenes, dithiobispyranilidenes and diselenobispyranilidene for electronic or optoelectronic components with high efficiencies.

General Description2-Ethylthiophene is an organosulfur compound belonging to the class of alkylated thiophenes.