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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical  /  Organic Intermediate  /  Vitamins, Amino Acids and Coenzymes
4-chloro-2-fluoro-6-iodophenol structure
4-chloro-2-fluoro-6-iodophenol structure

4-chloro-2-fluoro-6-iodophenol

Iupac Name:9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CAS No.: 58-63-9
Molecular Weight:268.22608
Modify Date.: 2022-04-23 08:16
1. Names and Identifiers
1.1 Name
4-chloro-2-fluoro-6-iodophenol
1.2 Synonyms

4-chloro-2-fluoro-6-iodophenol

1.3 CAS No.
58-63-9
1.4 CID
135398641
1.5 Molecular Formula
C10H9NO5 (isomer)
1.6 Inchi
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
1.7 InChkey
UGQMRVRMYYASKQ-KQYNXXCUSA-N
1.8 Canonical Smiles
C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
1.9 Isomers Smiles
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
2. Properties
3.1 Melting point
212-213℃
3.1 Refractive index
-52 ° (C=1, H2O)
3.1 Precise Quality
268.08100
3.1 PSA
133.49000
3.1 logP
-2.26890
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
NM7460000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 268.22608g/mol
  • Molecular Formula: C10H9NO5
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 268.08076950
  • Monoisotopic Mass: 268.08076950
  • Complexity: 405
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 129
  • Heavy Atom Count: 19
  • Defined Atom Stereocenter Count: 4
  • 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: AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUIGoVECDWApAyCAeQIgPAgLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
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