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Home> Encyclopedia >   /  Antiparasitic Agents  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals
F3398-3594 structure
F3398-3594 structure

F3398-3594

Iupac Name:5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
CAS No.: 50-65-7
Molecular Weight:327.11962
Modify Date.: 2022-04-20 04:34
1. Names and Identifiers
1.1 Name
F3398-3594
1.2 Synonyms

4-(2-((2-((5-chloro-2-methylphenyl)amino)-2-oxoethyl)thio)-1h-imidazol-1-yl)-n-(furan-2-ylmethyl)benzamide 4-[2-({2-[(5-chloro-2-methylphenyl)amino]-2-oxoethyl}thio)-1h-imidazol-1-yl]-n-(2-furylmethyl)benzamide AKOS021705695 MCULE-8735603036 MOLPORT-009-708-358 VU0619840-1 ZINC38653487

1.3 CAS No.
50-65-7
1.4 CID
4477
1.5 Molecular Formula
C10H6F3NO3 (isomer)
1.6 Inchi
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)
1.7 InChkey
RJMUSRYZPJIFPJ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O
1.9 Isomers Smiles
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O
2. Properties
3.1 Melting point
225-230 DEG C
3.1 Refractive index
1.709
3.1 Vapour pressure
1.49e-11 mmHg
3.1 Precise Quality
325.98600
3.1 PSA
95.15000
3.1 logP
4.45570
3. Safety and Handling
4.1 Symbol
GHS09
4.1 Signal Word
Warning
4.1 Risk Statements
50
4.1 Safety Statements
29
4.1 Hazard Declaration
H400
4.1 RIDADR
UN 3077
4.1 Caution Statement
P273
4.1 WGK Germany
2
4.1 RTECS
VN8400000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 327.11962g/mol
  • Molecular Formula: C10H6F3NO3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4
  • Exact Mass: 325.9861121
  • Monoisotopic Mass: 325.9861121
  • Complexity: 404
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 95.2
  • Heavy Atom Count: 21
  • 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: AAADccBzOAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIUCAAADA6BmCAwxoLQQgCJAiVSUwCCAAAlJwAoiAEGbsoIJjbDl5PEcUhm9BHI2YeYyCCOACCAIAIIABAAQQBABBAAIAAAAAAAAA==
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