N-Butyl-N'-[2-chloro-6-(3-methyl-1H-indol-1-yl)benzyl]urea structure

3D Mol Similar

N-Butyl-N'-[2-chloro-6-(3-methyl-1H-indol-1-yl)benzyl]urea

Iupac Name：cyclohexanone

CAS No.：108-94-1

Molecular Weight：98.143

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1. Names and Identifiers

1.1 Name: N-Butyl-N'-[2-chloro-6-(3-methyl-1H-indol-1-yl)benzyl]urea
1.2 Synonyms: 3-butyl-1-{[2-chloro-6-(3-methyl-1H-indol-1-yl)phenyl]methyl}urea AKOS005110190 KS-00003OY0 MCULE-9448147774 MS-3439 ZINC4054825

1.3 CAS No.: 108-94-1

1.4 CID: 7967

1.5 Molecular Formula: C₂₁H₁₅FN₂O₄ (isomer)

1.6 Inchi: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

1.7 InChkey: JHIVVAPYMSGYDF-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CCC(=O)CC1

1.9 Isomers Smiles: C1CCC(=O)CC1

2. Properties

3.1 Melting point: -47℃

3.1 Refractive index: 1.445-1.456

3.1 Vapour pressure: 13.3mmHg at 25°C

3.1 Precise Quality: 98.07320

3.1 PSA: 17.07000

3.1 logP: 1.51960

3. Safety and Handling

4.1 Symbol: GHS02, GHS05, GHS07

4.1 Signal Word: Danger

4.1 Risk Statements: R10;R20

4.1 Safety Statements: S25

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H226-H302 + H312 + H332-H315-H318

4.1 RIDADR: UN 1915

4.1 Caution Statement: P280-P305 + P351 + P338

4.1 WGK Germany: 1

4.1 RTECS: GW1050000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H332 Harmful if inhaled
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. 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	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. 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+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：98.143g/mol
Molecular Formula：C_₂₁H_₁₅FN_₂O_₄
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：98.073164938
Monoisotopic Mass：98.073164938
Complexity：68.2
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：17.1
Heavy Atom Count：7
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

6. Question & Answer

What is the formation of the compound 3-methyl cyclohexanone? Feb 28 2022
1:- draw cycolo hexane 2:-numerate carbon atoms 3:- carbon number 1attached double bond with oxygen 4:- carbon number 3 bonded with methyl group.
What product is obtained from the aldol condensation of cyclohexanone? Jan 25 2022
One cyclohexanone tautomerizes to the enol, is deprotonated to the enolate, which attacks (from the negative alpha carbon—-either one since they give equivalent products in this case) another cyclohexanone at its carbonyl. The former carbonyl — now an anion — is then protonated to form the hydro...
synthesis of bicyclic diol from cyclohexanone Sep 06 2021
I am trying to come up with a synthetic route for the following reaction, my ideas below it. I think it is a bit of a long shot making this alkene as it would probably be quite strained-any other ideas?
Mechanism of the reaction of cyclohexanone and nitric acid to form Adipic acid Aug 21 2021
Can I get some help in figuring out the mechanism for this reaction. Adipic acid is a molecule with two carboxylic groups,but I can't see how that happens. My initial thoughts involved that the carbonyl group in cyclohexanone is protonated,but I couldn't get any further as I couldn't figure out wha...

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