9-Anthranoylnitrile
Basic information
- CAS
85985-44-0- Standard SMILES
N#CC(=O)c1c2ccccc2cc2ccccc12- InChIKey
FMKFDGUBVPIERQ-UHFFFAOYSA-N- Molecular formula
- C16H9NO
- Average molar mass
- 231.25 g/mol
- Monoisotopic mass
- 231.06841391
Overview
structure given in first source
Names & identifiers
- Preferred name
- 9-Anthranoylnitrile
- IUPAC
- anthracene-9-carbonyl cyanide
- English name
- 9-ANTHROYLNITRILE
- Molecular formula
- C16H9NO
- Molecular weight
- 231.25
Names & synonyms
9-Anthroylcyanide85985-44-09-AnthranoylnitrileRefChem:107757anthracene-9-carbonyl cyanide9-Anthracenecarbonyl cyanide9-Anthraceneacetonitrile, alpha-oxo-SCHEMBL591739SCHEMBL31329214DTXSID101006565AKOS015916624DB-056894
Show more names
9-ANTHROYLNITRILEα-oxo-anthracene-9-acetonitrile9-Anthraceneacetonitrile, α-oxo-α-Oxo-anthracene-9-acetonitrile, 9-Anthroyl nitrile3,3-diethyl-1-[(1-piperazinylamino)methyl]pyridine-2,4-dione
9-Anthracenecarbonyl cyanide, BioReagent, suitable for fluorescence, >=98.5% (GC)
Database identifiers
- CAS
85985-44-0- PubChem CID
- 128796
- DTXSID
DTXSID101006565- EC Number
- 635-521-8
- Nikkaji
- J764.172I
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 358
Physicochemical properties
- Melting point
- 142 · 142-143 °C(lit.)
- Boiling point
- 426.8 · 426.8±14.0 °C(Predicted)
- Density
- 1.266 · 1.266±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- DMF: soluble
- form
- solid
- color
- Orange-yellow needles; Orange powder
- λmax
- 361 nm, · 361 nm, 380 nm, 344 nm (MeOH
- BRN
- 8145431 · 8145431
- Major Application
- Analyzing chemical compositions for carbonized distillate of coal-tar refined soft pitch; detecting absolute amount of resin-bound hydroxyl groups
- Biological Applications
- 181 · Analyzing primary/secondary/tertiary alcohols; detecting aloesin,analytes, cortisol/cortisone in biological fluids,farnesyl pyrophosphate (FPP), archaeal ethercore lipids, thyroid hormones in pharmaceuticalpreparations, small quantities of triamcinolone(TMC); identifying serine 181; reagents forhydroxy steroids; separating/characterizing bileacid N-acetylglucosaminides; separating carnitineenantiomers in pharmaceuticals; reagents foralcohols/hydroxyl groups,
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 8-10-21
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 20/21/22-29
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36-43
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
Description9-Anthracenecarbonyl cyanide is a fluorescent probe used in the derivatization of glucocorticoids to aid their detection and separation using RP-HPLC with fluorescence detection.
Uses9-Anthroyl nitrile is a fluorescent reagent useful in the derivatization of glucocorticoids to aid their detection and separation using RP-HPLC with fluorescence detection. It forms fluorescent esters by reacting with primary the hydroxyl group at the position 21 of the carbon chain on the glucocorticoid .
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Compound notes
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