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5960-69-0 molecular structure
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1-(phenanthren-2-yl)ethan-1-one

ChemBase ID: 69714
Molecular Formular: C16H12O
Molecular Mass: 220.26588
Monoisotopic Mass: 220.088815
SMILES and InChIs

SMILES:
c1c(ccc2c3ccccc3ccc12)C(=O)C
Canonical SMILES:
CC(=O)c1ccc2c(c1)ccc1c2cccc1
InChI:
InChI=1S/C16H12O/c1-11(17)13-8-9-16-14(10-13)7-6-12-4-2-3-5-15(12)16/h2-10H,1H3
InChIKey:
CWILMKDSVMROHT-UHFFFAOYSA-N

Cite this record

CBID:69714 http://www.chembase.cn/molecule-69714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(phenanthren-2-yl)ethan-1-one
IUPAC Traditional name
1-(phenanthren-2-yl)ethanone
Synonyms
2-Acetylphenanthrene
2-Acetylphenanthrene
2-乙酰基菲
CAS Number
5960-69-0
10210-32-9
EC Number
227-730-4
MDL Number
MFCD00001171
PubChem SID
162035439
24890602
PubChem CID
80060

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.021484  H Acceptors
H Donor LogD (pH = 5.5) 3.509847 
LogD (pH = 7.4) 3.509847  Log P 3.509847 
Molar Refractivity 69.3612 cm3 Polarizability 29.334167 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
144-145 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H12O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206370 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - A19202 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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