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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Other Inorganic Chemicals  /  Organic Intermediates
STOCK7S-10934 structure
STOCK7S-10934 structure

STOCK7S-10934

Iupac Name:2-bromo-1-phenylpentan-1-one
CAS No.:49851-31-2
Molecular Weight:241.12432
1. Names and Identifiers
1.1 Name
STOCK7S-10934
1.2 Synonyms

AKOS005753827 BG00746558 MCULE-9999200608 MOLPORT-009-652-997 n-(1,3-benzodioxol-5-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1(6h)-yl]acetamide n-(2h-1,3-benzodioxol-5-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide STL154008 ZINC49550905

1.3 CAS No.
49851-31-2
1.4 CID
10705254
1.5 Molecular Formula
C7H4BrFN2 (isomer)
1.6 Inchi
InChI=1S/C11H13BrO/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3
1.7 InChkey
XOQFMNXQYSTQPE-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCC(C(=O)C1=CC=CC=C1)Br
1.9 Isomers Smiles
CCCC(C(=O)C1=CC=CC=C1)Br
2. Properties
3.1 Refractive index
1.541
3.1 Precise Quality
240.01500
3.1 PSA
17.07000
3.1 logP
3.43290
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:241.12432g/mol
  • Molecular Formula:C7H4BrFN2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.7
  • Exact Mass:240.01498
  • Monoisotopic Mass:240.01498
  • Complexity:162
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
5. Recommended Suppliers
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