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201741-03-9 molecular structure
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N-[(1,2,3,4,5,6-13C6)phenyl]acetamide

ChemBase ID: 135148
Molecular Formular: C8H9NO
Molecular Mass: 141.11908903
Monoisotopic Mass: 141.08854294
SMILES and InChIs

SMILES:
CC(=O)N[13c]1[13cH][13cH][13cH][13cH][13cH]1
Canonical SMILES:
CC(=O)N[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChI:
InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/i2+1,3+1,4+1,5+1,6+1,8+1
InChIKey:
FZERHIULMFGESH-OLGKHRKTSA-N

Cite this record

CBID:135148 http://www.chembase.cn/molecule-135148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1,2,3,4,5,6-13C6)phenyl]acetamide
IUPAC Traditional name
N-[(1,2,3,4,5,6-13C6)phenyl]acetamide
Synonyms
Acetanilide-(ring-13C6)
N-Phenyl-acetamide-13C6
N-Acetyl-benzenamine-13C6
Antifebrin-13C6
Phenalgin-13C6
Acetylaniline-13C6
N-(Phenyl-13C6)-acetamide
Acetamidobenzene-13C6
Acetanil-13C6
Acetoanilide-13C6
NSC 203231-13C6
NSC 7636-13C6
Phenalgene-13C6
Acetanilide-13C6
CAS Number
201741-03-9
MDL Number
MFCD00209681
PubChem SID
24881866
162229423
PubChem CID
12199320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12199320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.3760395  H Acceptors
H Donor LogD (pH = 5.5) 1.2109562 
LogD (pH = 7.4) 1.2109561  Log P 1.2109562 
Molar Refractivity 40.921 cm3 Polarizability 15.206652 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
113-115 °C(lit.) expand Show data source
Boiling Point
304 °C(lit.) expand Show data source
Density
1.274 g/mL at 25 °C expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 141.07 by atom % calculation expand Show data source
Linear Formula
CH3CONH13C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 603910 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Toronto Research Chemicals - A168333 external link
labelled Acetaminophen (A161220) impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dong, X., et al.: Bioorg. Med. Chem., 16, 8151 (2008)
  • • Kotecha, J., et al.: Int. J. Pharm., 360, 96 (2008)
  • • Takenaka, S., et al.: J. Biosci. Bioeng., 107, 27 (2008)
  • • Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)
  • • Chang, C., et al.: J. Nat. Prod., 73, 229 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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