Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
ST068811 structure
ST068811 structure

ST068811

Iupac Name:potassium;formate
CAS No.: 590-29-4
Molecular Weight:84.115
Modify Date.: 2022-04-20 15:22
1. Names and Identifiers
1.1 Name
ST068811
1.2 Synonyms

3-(2-(4-chloro-1h-pyrazol-1-yl)ethyl)-2-mercaptoquinazolin-4(3h)-one 3-[2-(4-chloro-1h-pyrazol-1-yl)ethyl]-2-sulfanylquinazolin-4(3h)-one 3-[2-(4-chloropyrazolyl)ethyl]-2-sulfanyl-3-hydroquinazolin-4-one AK429178 AKOS000311299 en300-230105 MOLPORT-000-892-147 STK349984 ZINC2554068

1.3 CAS No.
590-29-4
1.4 CID
2735122
1.5 Molecular Formula
C11H24N2O2 (isomer)
1.6 Inchi
InChI=1S/CH2O2.K/c2-1-3;/h1H,(H,2,3);/q;+1/p-1
1.7 InChkey
WFIZEGIEIOHZCP-UHFFFAOYSA-M
1.8 Canonical Smiles
C(=O)[O-].[K+]
1.9 Isomers Smiles
C(=O)[O-].[K+]
2. Properties
3.1 Melting point
165-168℃
3.1 Precise Quality
83.96140
3.1 PSA
40.13000
3.1 logP
-0.99800
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
LQ9625000
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: 84.115g/mol
  • Molecular Formula: C11H24N2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 83.96136076
  • Monoisotopic Mass: 83.96136076
  • Complexity: 13.5
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 40.1
  • Heavy Atom Count: 4
  • 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: 2
  • CACTVS Substructure Key Fingerprint: AAADcQAAMAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAMACAAAAAAIAAAAiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Potassium Formate is a useful chemical compound in the production of potassium metal and in the oil and gas industry, often in aqueous solution (alone, or mixed with cesium formate), to yield a high-density, environmentally-friendly brine that can be used a a heat transfer fluid. Potassium formate ...