Basic information
- CAS
893-33-4- Standard SMILES
O=C(CC(=O)C(F)(F)F)c1ccc2ccccc2c1- InChIKey
WVVLURYIQCXPIV-UHFFFAOYSA-N- Molecular formula
- C14H9F3O2
- Average molar mass
- 266.21 g/mol
- Monoisotopic mass
- 266.05546401
Overview
structure in first source
Names & identifiers
- Preferred name
- 4,4,4-Trifluoro-1-(2-naphthalenyl)-1,3-butanedione
- IUPAC
- 4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione
- English name
- 4,4,4-TRIFLUORO-1-(2-NAPHTHYL)-1,3-BUTANEDIONE
- Molecular formula
- C14H9F3O2
- Molecular weight
- 266.22
Names & synonyms
1-(2-Naphthoyl)-3,3,3-trifluoroacetone1,3-Butanedione, 4,4,4-trifluoro-1-(2-naphthalenyl)-3-(2-Naphthoyl)-1,1,1-trifluoroacetone9LP5JE9L2HNSC 42790NSC-427901,3-Butanedione, 4,4,4-trifluoro-1-(2-naphthyl)-DTXSID80612684,4,4-trifluoro-1-(2-naphthalenyl)-1,3-butanedione1-(2-NAPHTHYL)-4,4,4-TRIFLUORO-1,3-BUTANEDIONE1-(2-NAPHTHALENYL)-4,4,4-TRIFLUORO-1,3-BUTANEDIONEtrifluoro-NBD
Show more names
2-Naphtoyl trifluoroacetone4,4,4-trifluoro-1-(2-naphthalenyl)-3-butanedioneAKOS B016251TIMTEC-BB SBB003067ART-CHEM-BB B016251NAPHTHOYLTRIFLUOROACETONE2-NAPHTHOYL TRIFLUOROACETONEbeta-Naphthoyltrifluoroacetone
RefChem:506917DTXCID6048676639-290-4893-33-44,4,4-trifluoro-1-(naphthalen-2-yl)butane-1,3-dione4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione4,4,4-trifluoro-1-(2-naphthyl)butane-1,3-dione4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 362
Physicochemical properties
- Melting point
- 70 · 70-72 °C(lit.)
- Boiling point
- 350.7 · 350.7±37.0 °C(Predicted)
- Density
- 1.3216 · 1.3216 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMF: soluble
- form
- powder to crystal
- pka
- 7.7 · 7.70±0.50(Predicted)
- color
- White to Yellow to Orange
- BRN
- 1981085 · 1981085
- InChI
- InChI=1S/C14H9F3O2/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
- InChIKey
- WVVLURYIQCXPIV-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C2C(=C1)C=CC=C2)(=O)CC(=O)C(F)(F)F
- CAS DataBase Reference
- 893 · 893-33-4(CAS DataBase Reference)
- FDA UNII
- 9 LP5JE9L2H · 9LP5JE9L2H
- EPA Substance Registry System
- 1 · 1,3-Butanedione, 4,4,4-trifluoro-1-(2-naphthalenyl)- (893-33-4)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 8-10-23
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29143990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Butanedione, 4,4,4-trifluoro-1-(2-naphthalenyl)-: INACTIVE
Applications
Uses4,4,4-Trifluoro-3-oxo-2''-butyronaphthone is a useful fluorescent compound.
Upstream & downstream products
Downstream products
Suppliers96 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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