RefChem:899656
Key facts
What buyers check first
- CAS number
- 84812-63-5
- Formula
- C43H42CrN9O11S2+
- Molar mass
- 976.99 g/mol
- EC number
- 284-206-8
- HS code
- 293319
- Category
- Organometallic compounds
What is RefChem:899656?
Plain description, key identifiers and synonyms
RefChem:899656 is a chemical substance with the molecular formula C43H42CrN9O11S2+ and a molar mass of 976.99 g/mol. Its CAS registry number is 84812-63-5. The IUPAC name is chromium, hydron, bis(3-hydroxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]naphthalene-1-sulfonic acid), 2-(methylamino)ethanol.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- chromium, hydron, bis(3-hydroxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]naphthalene-1-sulfonic acid), 2-(methylamino)ethanol
- CAS number
- 84812-63-5
- EC number
- 284-206-8
- Molecular formula
- C43H42CrN9O11S2+
- InChIKey
- OSJAFSPLIVZTAS-UHFFFAOYSA-Q
- InChI
- InChI=1S/2C20H15N4O5S.C3H9NO.Cr/c2*1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29;1-4-2-3-5;/h2*2-11,25H,1H3,(H,27,28,29);4-5H,2-3H2,1H3;/q2*-1;;/p+3
- SMILES (canonical and isomeric)
- [H+].[H+].[H+].CC1=NN(C(=O)[C-]1N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O)C4=CC=CC=C4.CC1=NN(C(=O)[C-]1N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O)C4=CC=CC=C4.CNCCO.[Cr]
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 976.99 g/molcalc.Computed value |
|---|---|
| Exact mass | 976.1845 Dacalc.Computed value |
| LogP (octanol/water) | 7.09calc.Computed value |
| Topological polar surface area | 300.7 Ųcalc.Computed value |
| Hydrogen bond donors | 6calc.Computed value |
| Hydrogen bond acceptors | 16calc.Computed value |
| Rotatable bonds | 10calc.Computed value |
| Heavy atoms | 66calc.Computed value |
| Rings | 8calc.Computed value |
| Aromatic rings | 8calc.Computed value |
| Fraction sp3 carbons | 0.12calc.Computed value |
| Formal charge | 1calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Components | 7calc.Computed value |
| Lipinski rule of five | Fails (4 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
Safety and hazards
GHS classification summary, not a safety data sheet
Hazard statements
- H413May cause long lasting harmful effects to aquatic life.
Precautionary statements (2)
- P273Avoid release to the environment.
- P501Dispose of contents and container in accordance with local regulations.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
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RefChem:899656 price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code RefChem:899656 is traded under.
Compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the…
- China21.6%
- Switzerland * partner reported20.5%
- Germany19.0%
* Partner reported figures, a lower bound.
The HS code shown for RefChem:899656 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Parent compound
The neutral parent of this salt, hydrate or mixture
![1-Naphthalenesulfonic acid, 4-[2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-3-hydroxy- chemical structure, C20H16N4O5S, CAS 14954-75-7](/s/GQCUEANXEKPQGU-UHFFFAOYSA-N.svg)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![Chromium, hydron, 3-hydroxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]naphthalene-1-sulfonic acid, 2-(methylamino)ethanol, hydrate chemical structure, C23H27CrN5O7S, CAS 85443-59-0](/s/YCGFANQLIUEWBR-UHFFFAOYSA-O.svg)
Frequently asked questions
Quick answers about RefChem:899656, based on the data on this page
Is RefChem:899656 hazardous?
Guides for buyers
Practical guides that help when you source, ship or handle RefChem:899656
- Guide, SafetyHow to read a safety data sheet in 10 minutesA section by section method to pull the essentials out of any 16 section SDS: identity, hazards, composition, storage, PPE, properties, transport and emergency measures.Read
- Guide, SafetyGHS pictograms, signal words and hazard statements explainedA practical guide to the nine GHS pictograms, the signal words Danger and Warning, H and P statements, and how to read a chemical label in seconds.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
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