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80480-15-5 molecular structure
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2-bromo-1-(pyren-1-yl)ethan-1-one

ChemBase ID: 146469
Molecular Formular: C18H11BrO
Molecular Mass: 323.18334
Monoisotopic Mass: 321.99932697
SMILES and InChIs

SMILES:
c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CBr
Canonical SMILES:
BrCC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
InChI:
InChI=1S/C18H11BrO/c19-10-16(20)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-9H,10H2
InChIKey:
KAEDEGFCOPIKKM-UHFFFAOYSA-N

Cite this record

CBID:146469 http://www.chembase.cn/molecule-146469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(pyren-1-yl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(pyren-1-yl)ethanone
Synonyms
1-(Bromoacetyl)pyrene
2-Bromo-1-(pyren-1-yl)ethanone
1-(溴乙酰)芘
CAS Number
80480-15-5
MDL Number
MFCD00191839
PubChem SID
24864593
162240665
PubChem CID
133483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 133483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.259328  H Acceptors
H Donor LogD (pH = 5.5) 4.564414 
LogD (pH = 7.4) 4.564414  Log P 4.564414 
Molar Refractivity 84.8621 cm3 Polarizability 35.715355 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129-131 °C(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
22-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H413 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 2 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C18H11BrO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 394408 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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