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Home> Hot Product Listed F   > F5954-0003
4981-63-9 structure

F5954-0003

Iupac Name:1-(4-chlorophenyl)butan-1-one
CAS No.:4981-63-9
Molecular Weight:182.647
Molecular Formula:C15H16N2O (isomer)
Names and Identifiers
Synonyms

7-phenyl-n-propyl-7h-pyrazolo[3,4-d][1,2,3]triazin-4-amine AKOS024528260 MCULE-1417667108 MOLPORT-009-749-299 sr-01000926338 SR-01000926338-1 ZINC49029730

Inchi
InChI=1S/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3
InChkey
XLCJPQYALLFIPW-UHFFFAOYSA-N
Canonical Smiles
CCCC(=O)C1=CC=C(C=C1)Cl
Properties
Melting Point
36-39℃
Refractive Index
1.521
Safety and Handling
Safety Statements
S24/25
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

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/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:182.647g/mol
  • Molecular Formula:C15H16N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:182.05
  • Monoisotopic Mass:182.05
  • Complexity:148
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:12
  • 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: AAADccBwIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAaAmCAyAIAAAACI AqBSAAACAAAkBQAIiAEAAsgIIDKBFxCAIQAggAAIiYcIiICOBAAAAAAAAAAIAAAAAAAAAAAAAAAA AA==
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