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105931-34-8 molecular structure
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N-[4-ethoxy(1,2,3,4,5,6-14C6)phenyl]acetamide

ChemBase ID: 132121
Molecular Formular: C10H13NO2
Molecular Mass: 191.17097193
Monoisotopic Mass: 191.1140806
SMILES and InChIs

SMILES:
CCO[14c]1[14cH][14cH][14c]([14cH][14cH]1)NC(=O)C
Canonical SMILES:
CCO[14c]1[14cH][14cH][14c]([14cH][14cH]1)NC(=O)C
InChI:
InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)/i4+2,5+2,6+2,7+2,9+2,10+2
InChIKey:
CPJSUEIXXCENMM-MIJAGRGVSA-N

Cite this record

CBID:132121 http://www.chembase.cn/molecule-132121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-ethoxy(1,2,3,4,5,6-14C6)phenyl]acetamide
IUPAC Traditional name
N-[4-ethoxy(1,2,3,4,5,6-14C6)phenyl]acetamide
Synonyms
4′-Ethoxyacetanilide-ring-UL-14C
Phenacetin-ring-UL-14C
CAS Number
105931-34-8
MDL Number
MFCD00069982
PubChem SID
24858936
162226398
PubChem CID
71308518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
314005 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.978987  H Acceptors
H Donor LogD (pH = 5.5) 1.4100928 
LogD (pH = 7.4) 1.4100928  Log P 1.4100928 
Molar Refractivity 52.1328 cm3 Polarizability 19.564053 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
52 °F expand Show data source
Mass Shift
M+12 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
R expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2910 expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
7 expand Show data source
Risk Statements
45-11-23/24/25-39/23/24/25 expand Show data source
Safety Statements
53-7-16-36/37-45 expand Show data source
RID/ADR
UN 2910 7 expand Show data source
Storage Temperature
2-8°C expand Show data source
Extent of Labeling
1-15 mCi per mmol expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 314005 external link
包装
sealed ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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