7-Fluoroindole

Iupac Name：7-fluoro-1H-indole

Molecular Weight：135.141

Modify Date.: 2022-11-29 10:39

Introduction:

Under nitrogen protection, 4 g (0.024 mol) of 7-fluoro isatinAnd 3.52 g (0.093 mol) of sodium borohydride were put into a dry four-necked flask, Cooled to -10 ° C or less, Stirring, To this, 40 mL of dry tetrahydrofuran was slowly added dropwiseAnd 7.6 g (0.054 mol) of borontrifluoride etherate, The whole process control temperature does not exceed -5 , Reaction overnight, Reaction completed, A solution of 6.6 g of sodium hydrogen sulfate and 70 mL of water was slowly added dropwise to the solution, Steam distillation mixture, The distillate was extracted with ethyl acetate, Dried over anhydrous magnesium sulfate, The solvent was distilled off, To give 2.58 g of white needles (yield 78.8percent).This embodiment provides a quinone compound, and its reaction formula is:In a reaction flask, 5 mmol and 6 mmol of 2-fluoroaniline provided in Example 6 were weighed out, dissolved in 200 ml of acetonitrile, Cu/molecular sieve loaded catalyst was added, and TLC was used to detect N-hydroxyl ethylamine. The reaction was stopped after the 2-methylaniline reaction was complete. After isolation and purification, 7-fluoroindole was obtained (yield 59.4percent).

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1. Names and Identifiers

1.1 Name: 7-Fluoroindole
1.2 Synonyms: 1H-Indole, 7-fluoro- 1H-Indole,7-fluoro 6-(2-(diMethylaMino)vinyl)-5-nitropyriMidine-2,4(1H,3H)-dione 7-ETHOXYINDOLE 7-Fluor-indol 7-fluoro-1H-indol 7-FLUORO-1H-INDOLE 7-fluoro-indole 7-Fluoroindoline-2-one BUTTPARK 24\07-35 Indole, 7-fluoro- MFCD01074502

1.3 CAS No.: 387-44-0

1.4 CID: 2774504

1.5 EINECS(EC#): 000-000-0

1.6 Molecular Formula: C8H6FN (isomer)

1.7 Inchi: InChI=1S/C8H6FN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H

1.8 InChkey: XONKJZDHGCMRRF-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C(=C1)F)NC=C2

1.10 Isomers Smiles: C1=CC2=C(C(=C1)F)NC=C2

2. Properties

2.1 Density: 1.273

2.1 Melting point: 61 °C

2.1 Boiling point: 258 °C at 760 mmHg

2.1 Refractive index: 1.646

2.1 Flash Point: 109.9 °C

2.1 Precise Quality: 135.04800

2.1 PSA: 15.79000

2.1 logP: 2.30700

2.1 Solubility: Soluble in methanol. (almost transparency)

2.2 Appearance: White to Light yellow to Light orange powder to crystal

2.3 Storage: Refrigerated.

2.4 Chemical Properties: Brown solid 7-Fluoroindole Preparation Products And Raw materials Raw materials

2.5 Color/Form: White to Yellow Solid

2.6 pKa: 15.55±0.30(Predicted)

2.7 Water Solubility: Soluble in methanol. (almost transparency)

2.8 StorageTemp: Refrigerated.

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S36

3.1 Hazard Declaration: H302-H315-H318-H335

3.1 RIDADR: NONH for all modes of transport

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

3.1 WGK Germany: 3

3.1 Safety: Safety information of 7-Fluoroindole (CAS NO.387-44-0):
Hazard Codes:?Xi
Risk Statements:?36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements:?26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
Hazard Note:?Irritant

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

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 H315 Causes skin irritation H318 Causes serious 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. 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. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

387-44-0Total: 13 Synthesis Route

399-67-7 15 Suppliers

387-44-0 152 Suppliers

Literatures:
Allen et al. Journal of the Chemical Society, 1955 , p. 1283,1284
Yield: null

349-39-3

387-44-0 152 Suppliers

Literatures:
Allen et al. Journal of the Chemical Society, 1955 , p. 1283,1284
Yield: null

348-31-2 5 Suppliers

387-44-0 152 Suppliers

Literatures:
Allen et al. Journal of the Chemical Society, 1955 , p. 1283,1284
Yield: null

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6. Precursor and Product

precursor:

348-54-9

908600-92-0

98968-72-0

908600-90-8

53559-92-5

2368-80-1

107-14-2

75-34-3

883500-66-1

107-06-2

908600-89-5

399-67-7

349-39-3

348-31-2

844891-30-1

View all

product :

912331-75-0

174463-53-7

858515-66-9

769966-04-3

200714-22-3

7. Other Information

7.0 Usage: It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs.

8. Computational chemical data

Molecular Weight: 135.141g/mol
Molecular Formula: C₈H₆FN
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 135.048427358
Monoisotopic Mass: 135.048427358
Complexity: 126
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 15.8
Heavy Atom Count: 10
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: AAADcYByAQAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHQAQAAAADAjBHgw8wPLJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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