Related Searches: 5-Fluoroindole, 4-Fluoroindole, 6-Fluoroindole, Yellow 5, 5-Bromoindole, View all

5-Fluoroindole(CAS No. 399-52-0)

5-Fluoroindole C8H6FN (cas 399-52-0) Molecular Structure

399-52-0 Structure

Identification and Related Records

【Name】
5-Fluoroindole
【CAS Registry number】
399-52-0
【Synonyms】
Indole, 5-fluoro-
1H-Indole, 5-fluoro-
5-Fluoro-1H-indole
【EINECS(EC#)】
206-917-4
【Molecular Formula】
C8H6FN (Products with the same molecular formula)
【Molecular Weight】
135.14
【Inchi】
InChI=1/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
【InChIKey】
ODFFPRGJZRXNHZ-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC2=C(C=CN2)C=C1F
【MOL File】
399-52-0.mol

Chemical and Physical Properties

【Appearance】
off-white crystalline powder
【Density】
1.273 g/cm3
【Melting Point】
44-48℃
【Boiling Point】
258 °C at 760 mmHg
【Refractive Index】
1.646?
【Flash Point】
>110℃
【Stability】
No data.
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:135.138343 [g/mol]
Molecular Formula:C8H6FN
XLogP3:2.4
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:135.048427
MonoIsotopic Mass:135.048427
Topological Polar Surface Area:15.8
Heavy Atom Count:10
Formal Charge:0
Complexity:126
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【Specification】

The IUPAC name?5-fluoro-1H-indole. With the?CAS registry number 399-52-0, it?is also named as?1H-Indole, 5-fluoro-.?The product's categories?are?fluoro compounds; indoles oxindoles; indole / indoline / oxindole; indole and indoline; indoles and derivatives; indole series; simple indoles;?chiral chemicals; building blocks; heterocyclic building blocks; fluorinated heterocyclic series.?It is off-white crystalline powder which should be stored?at the temperature of?2-8 °C.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.39; (6)ACD/BCF (pH 7.4): 27.39; (7)ACD/KOC (pH 5.5): 372.07; (8)ACD/KOC (pH 7.4): 372.07; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.646; (13)Molar Refractivity: 38.52 cm3; (14)Molar Volume: 106 cm3; (15)Polarizability: 15.27×10-24 cm3; (16)Surface Tension: 47 dyne/cm; (17)Enthalpy of Vaporization: 47.56 kJ/mol; (18)Vapour Pressure: 0.0226 mmHg at 25°C; (19)Exact Mass: 135.048427; (20)MonoIsotopic Mass: 135.048427; (21)Topological Polar Surface Area: 15.8; (22)Complexity: 126.

Preparation of 5-Fluoroindole:?It can be obtained by 5-fluoro-indole-2-carboxylic acid.?This reaction needs solvent?quinoline?by microwave. The reaction time is 12min. The yield is 96%.

?

Uses of 5-Fluoroindole:?It reacts with dimethyldisulfane to get 5-fluoro-(3-thiomethyl)-indole. This reaction needs reagent?methylmagnesium bromide, zinc chloride?and solvent?diethyl ether. The yield is 55.5%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing.?

People can use the following data to convert to the molecule structure.?
1. SMILES:c1cc2c(cc[nH]2)cc1F
2.?InChI:InChI=1/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
3.?InChIKey:ODFFPRGJZRXNHZ-UHFFFAOYAN

Supplier Location

Top Suppliers

Diamond member Shanghai Do Chemical Co.,Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-21-33758180
Diamond member Hangzhou Dayangchem Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-88938639
Diamond member Wuhan Fortuna Chemical Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:0086-27-59207850
Diamond member shijiazhuang guizheng trade co.,ltd
Country:ChinaChina
Business Type:Trading Company
Telephone:86-312-18103315327
Diamond member AOPHARM
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-311-66600578
Diamond member Nanjing Chemlin Chemical Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-25-83697070
Diamond member Hangzhou J&H Chemical Co., Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-87396430
Hui Chem Company Limited
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-21-60542966
Finetech Industry limited.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-27-87465837
Shanghai Qinsheng Pharm Technology Co.,Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:0086-21-60325517

Quick Search

Cas    Name

Related products

4-Chloro-5-fluoroindole

4-chloro-5-fluoro-1H-indole

7-CYANO-5-FLUOROINDOLE

7-CYANO-5-FLUOROINDOLE;5-fluoro-1H-indole-7-carbonitrile

5-CYANO-7-FLUOROINDOLE

7-FLUORO-1H-INDOLE-5-CARBONITRILE;5-CYANO-7-FLUOROINDOLE

3-Bromo-5-fluoroindole

3-Bromo-5-fluoroindole

tert-butyl 5-fluoroindole-1-carboxylate

1H-Indole;tert-Butyl 5-fluoro-1H-indole-1-carboxylate

1-ethyl-5-fluoroindole-3-carbaldehyde

;1-ethyl-5-fluoro-1H-indole-3-carbaldehyde

4-Fluoroindole

1H-Indole, 4-fluoro-;4-fluoro-1H-indole;

7-Fluoroindole

7-Fluoro-1H-indole;1H-Indole, 7-fluoro-;

6-Fluoroindole

1H-indole, 6-fluoro-;6-fluoro-1H-indole;

3-Fluoroindole

3-FLUOROINDOLE;3-Fluoro-1H-indole