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155614-08-7 molecular structure
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4-methyl-2-phenyl-1λ4-chromen-1-ylium; tetrafluoroboranuide

ChemBase ID: 158521
Molecular Formular: C16H13BF4O
Molecular Mass: 308.0784328
Monoisotopic Mass: 308.09955832
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.Cc1cc([o+]c2c1cccc2)c1ccccc1
Canonical SMILES:
F[B-](F)(F)F.Cc1cc([o+]c2c1cccc2)c1ccccc1
InChI:
InChI=1S/C16H13O.BF4/c1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;2-1(3,4)5/h2-11H,1H3;/q+1;-1
InChIKey:
KGDYDKIUTZTTII-UHFFFAOYSA-N

Cite this record

CBID:158521 http://www.chembase.cn/molecule-158521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-phenyl-1λ4-chromen-1-ylium; tetrafluoroboranuide
IUPAC Traditional name
4-methyl-2-phenyl-1λ4-chromen-1-ylium tetrafluoroborate
Synonyms
4-Methyl-2-phenyl-1-benzopyrylium tetrafluoroborate
CAS Number
155614-08-7
MDL Number
MFCD00192312
PubChem SID
162252657
24866337
PubChem CID
16212724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
420468 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9395  LogD (pH = 7.4) 4.9395 
Log P 4.9395  Molar Refractivity 79.2498 cm3
Polarizability 29.321716 Å3 Polar Surface Area 13.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 397 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, 90% expand Show data source
Empirical Formula (Hill Notation)
C16H13BF4O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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