3D Mol Similar

Thiophene-2-ethylamine

Iupac Name：2-thiophen-2-ylethanamine

CAS No.: 30433-91-1

Molecular Weight：127.21

Modify Date.: 2023-03-06 10:09

Introduction:

Used as an intermediate of clopidogrel, an antithrombotic agent; used as an intermediate of clopidogrel

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1. Names and Identifiers

1.1 Name: Thiophene-2-ethylamine
1.2 Synonyms: [2-(Thiophene-2-yl)ethyl]amine 2-(2-Aminoethyl)thiophene 2-(2-Aminoethyl)thiophene~Thiophene-2-ethylamine 2-(2'-Thienyl) ethyl amine/ Thiophene-2-ethylamine 2-(2-Thienyl)-1-ethanamine 2-(2-Thienyl)ethanamine 2-(2-Thienyl)ethanaminium 2-(2-Thienyl)ethylamine 2-(2-Thiophene)ethylamine 2-(Thiophen-2-yl)ethan-1-amine 2-(Thiophen-2-yl)ethanamine 2-(Thiophen-2-yl)ethylamine 20(2-thienyl)ethylamine 2-Thienoethylamine 2-Thienylethylamine 2-Thiopheneethanamine 2-Thiopheneethanaminium 2-Thiopheneethylamin 2-Thiopheneethylamine Thiophene-2-ethanamine β-(2-Thienyl)ethylamine

1.3 CAS No.: 30433-91-1

1.4 CID: 116521

1.5 EINECS(EC#): 250-196-9

1.6 Molecular Formula: C6H9NS (isomer)

1.7 Inchi: InChI=1S/C6H9NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2

1.8 InChkey: HVLUYXIJZLDNIS-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CSC(=C1)CCN

1.10 Isomers Smiles: C1=CSC(=C1)CCN

2. Properties

2.1 Density: 1.087 g/mL at 25 °C(lit.)

2.1 Melting point: 202 °C

2.1 Boiling point: 200-201 °C750 mm Hg(lit.)

2.1 Refractive index: n20/D 1.551(lit.)

2.1 Flash Point: 190 °F

2.1 PSA: 54.26000

2.1 logP: 1.94960

2.1 Appearance: Colorless to yellow Liquid

2.2 Storage: Keep Cold. Air Sensitive.

2.3 Chemical Properties: colorless to yellow liquid Thiophene-2-ethylamine Preparation Products And Raw materials Preparation Products

2.4 Color/Form: Colorless to yellow

2.5 pKa: 9.47±0.10(Predicted)

2.6 Water Solubility: SOLVENT

2.7 StorageTemp: Refrigerator (+4°C)

3. Safety and Handling

3.1 Hazard Codes: Xn,Xi

3.1 Risk Statements: 20/21/22-36/37/38

3.1 Safety Statements: 26-36-37/39

3.1 Packing Group: II

3.1 Hazard Class: 8

3.1 Hazard Declaration: H302-H312-H315-H319-H332-H335

3.1 RIDADR: NA 1993 / PGIII

3.1 Caution Statement: P261-P280-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes:?XiXn
Risk Statements?
? R20/21/22-36/37/38 ( Harmful by inhalation, in contact with skin and if swallowed ;Irritating to eyes, respiratory system and skin )
Safety Statements?
? S26-36-37/39 (In case of contact with eyes, rinse immediately with plenty of WATER and seek medical advice;Wear suitable protective clothing;Wear suitable gloves and eye/face protection)
WGK Germany: 3
HazardClass: IRRITANT

3.2 Sensitive: Air Sensitive

3.3 Specification: ?Thiophene-2-ethylamine (CAS NO.30433-91-1) is also called as Thiophene ethylamine ; Thiophene-2-ethylamine hcl salt ; 2-(2-Aminoethyl)thiophene ; 2-(2'-Thienyl)ethyl amine ; 2-(2-Thienyl)ethylamine ; 2-(2-Thienyl)-1-ethanamine .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1B

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H314 Causes severe skin burns and eye damage H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

30433-91-1Total: 21 Synthesis Route

874-84-0 28 Suppliers

30433-91-1 259 Suppliers

Literatures:
Meth-Cohn, Otto; Vij, Rup Rani; Smalley, Robert K.; Bass, Robert J. Journal of Chemical Research, Miniprint, 1989 , # 5 p. 1001 - 1018
Yield: ~63%

1124-65-8 39 Suppliers

30433-91-1 259 Suppliers

Literatures:
Journal of the Chemical Society, , p. 2100,2103
Yield: null

6319-47-7

30433-91-1 259 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 15, p. 81,87
Yield: null

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7. Precursor and Product

precursor:

115328-17-1

61380-07-2

102996-95-2

60555-55-7

150177-92-7

34312-77-1

26359-22-8

6319-47-7

5402-55-1

1124-65-8

86052-65-5

5928-51-8

86052-66-6

89677-36-1

139109-61-8

20893-30-5

111512-35-7

149551-70-2

86423-62-3

874-84-0

26478-16-0

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product :

68559-60-4

69061-17-2

53885-35-1

81820-65-7

106860-35-9

107112-93-6

150322-43-3

91477-84-8

115473-15-9

28783-41-7

213462-07-8

76356-25-7

30433-78-4

869472-59-3

109904-26-9

952340-39-5

109904-25-8

40808-63-7

926303-90-4

102997-01-3

95846-65-4

150322-38-6

102997-00-2

92503-61-2

885279-60-7

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8. Computational chemical data

Molecular Weight: 127.21g/mol
Molecular Formula: C₆H₉NS
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 127.04557046
Monoisotopic Mass: 127.04557046
Complexity: 65.5
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 54.3
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBiAABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHAQQAAAACADFUASwAYBAAAiEACBCAAADAIAgCBBIiJgAAIgIICKgkRGAAAAgkAAoiAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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Thiophene-2-ethylamine