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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Vitamins, Amino Acids and Coenzymes
AKOS027298074 structure
AKOS027298074 structure

AKOS027298074

Iupac Name:1,3-thiazol-5-ylmethanol
CAS No.: 38585-74-9
Molecular Weight:115.15
Modify Date.: 2022-02-11 09:49
1. Names and Identifiers
1.1 Name
AKOS027298074
1.2 Synonyms

4-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine AK273388

1.3 CAS No.
38585-74-9
1.4 CID
2763216
1.5 Molecular Formula
C9H3BrCl3NO (isomer)
1.6 Inchi
InChI=1S/C4H5NOS/c6-2-4-1-5-3-7-4/h1,3,6H,2H2
1.7 InChkey
WKBQQWDVVHGWDB-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=C(SC=N1)CO
1.9 Isomers Smiles
C1=C(SC=N1)CO
2. Properties
3.1 Refractive index
1.594
3.1 Precise Quality
115.00900
3.1 PSA
61.36000
3.1 logP
0.63540
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36/37/39-61-39-36-22
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

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

P273 Avoid release to the environment.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

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: 115.15g/mol
  • Molecular Formula: C9H3BrCl3NO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.1
  • Exact Mass: 115.00918496
  • Monoisotopic Mass: 115.00918496
  • Complexity: 59.7
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 61.4
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBiIABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAACADh0gasgRIIEgikABBnRAAA8KBRCDhAUAwoSAAAFABAAQAEQAACAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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