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

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
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

5. Computational chemical data
  • Molecular Weight:98.143g/mol
  • Molecular Formula:C21H15FN2O4
  • 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
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