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23069-99-0 molecular structure
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N-(2-phenylethyl)formamide

ChemBase ID: 143523
Molecular Formular: C9H11NO
Molecular Mass: 149.18974
Monoisotopic Mass: 149.08406398
SMILES and InChIs

SMILES:
c1ccc(cc1)CCNC=O
Canonical SMILES:
O=CNCCc1ccccc1
InChI:
InChI=1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)
InChIKey:
NOOOMJZHMKSKBF-UHFFFAOYSA-N

Cite this record

CBID:143523 http://www.chembase.cn/molecule-143523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-phenylethyl)formamide
IUPAC Traditional name
N-(2-phenylethyl)formamide
Synonyms
(2-Phenylethyl)formamide
2-Phenylethylformamide
N-β-Phenethylformamide
N-(β-Phenylethyl)formamide
N-(2-Phenylethyl)formamide
N-Formyl-N-(2-phenylethyl)amine
N-Formylphenethylamine
N-Phenethylformamide
NSC 18966
N-(Phenethyl)formamide
CAS Number
23069-99-0
MDL Number
MFCD00962346
PubChem SID
162237742
PubChem CID
140995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
731161 external link Add to cart Please log in.
Data Source Data ID
PubChem 140995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.392868  H Acceptors
H Donor LogD (pH = 5.5) 1.1578231 
LogD (pH = 7.4) 1.1578233  Log P 1.1578233 
Molar Refractivity 44.2397 cm3 Polarizability 17.061459 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)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.049 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.546 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41-43 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H317-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H11NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 731161 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of allenamides by alkylation with propargyl bromide and isomerization1
• Ugi 3CC reaction2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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