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35704-19-9 molecular structure
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N-(4-cyanophenyl)acetamide

ChemBase ID: 73311
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
N#Cc1ccc(cc1)NC(=O)C
Canonical SMILES:
N#Cc1ccc(cc1)NC(=O)C
InChI:
InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)
InChIKey:
UFKRTEWFEYWIHD-UHFFFAOYSA-N

Cite this record

CBID:73311 http://www.chembase.cn/molecule-73311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-cyanophenyl)acetamide
IUPAC Traditional name
acetamide, N-(4-cyanophenyl)-
Synonyms
N-(4-Cyanophenyl)acetamide
4-Acetamidobenzonitrile
4′-Cyanoacetanilide
4-Acetamidobenzonitrile
p-ACETAMINOBENZONITRILE
N-(4-Cyanophenyl)acetamide
4'-Cyanoacetanilide
4-乙酰氨苯甲腈
4'-氰基乙酰苯胺
4'-氰基乙酰基苯胺
CAS Number
35704-19-9
EC Number
252-685-2
MDL Number
MFCD00001814
PubChem SID
162038231
24850118
PubChem CID
37256

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.061358  H Acceptors
H Donor LogD (pH = 5.5) 1.0670524 
LogD (pH = 7.4) 1.0670522  Log P 1.0670524 
Molar Refractivity 46.6426 cm3 Polarizability 17.035872 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
203-206°C expand Show data source
204-206°C expand Show data source
206-208 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
AE1846000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
26-36/37 expand Show data source
TSCA Listed
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
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CONHC6H4CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207639 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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