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537-92-8 molecular structure
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N-(3-methylphenyl)acetamide

ChemBase ID: 79082
Molecular Formular: C9H11NO
Molecular Mass: 149.18974
Monoisotopic Mass: 149.08406398
SMILES and InChIs

SMILES:
N(c1cc(ccc1)C)C(=O)C
Canonical SMILES:
CC(=O)Nc1cccc(c1)C
InChI:
InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
InChIKey:
ALMHSXDYCFOZQD-UHFFFAOYSA-N

Cite this record

CBID:79082 http://www.chembase.cn/molecule-79082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-methylphenyl)acetamide
IUPAC Traditional name
3-methylacetanilide
Synonyms
N1-(3-methylphenyl)acetamide
m-Acetotoluidide
3′-Methylacetanilide
N-(3-Methylphenyl)Acetamide
N-(3-Methylphenyl)acetamide
1-Acetamido-3-methylbenzene
3-Acetamidotoluene
3-Methylacetanilide
3'-Methylacetanilide
Aceto-m-aminotoluene
NSC 3103
3-Acetylaminotoluene
3'-METHYLACETANILIDE
间乙酰甲苯胺
N-乙酰基-3-甲苯胺
CAS Number
537-92-8
EC Number
208-678-1
MDL Number
MFCD00014962
PubChem SID
24856535
162043845
PubChem CID
10843

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.391553  H Acceptors
H Donor LogD (pH = 5.5) 1.7243775 
LogD (pH = 7.4) 1.7243775  Log P 1.7243776 
Molar Refractivity 45.9622 cm3 Polarizability 16.97214 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
Dichloromethane expand Show data source
DM SO expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
65-67 °C(lit.) expand Show data source
Boiling Point
303 °C(lit.) expand Show data source
Vapor Pressure
16 mmHg ( 163 °C) expand Show data source
RTECS
AN2875000 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
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CONHC6H4CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 273244 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Abraham, M., et al.: J. Pharm. Sci., 83, 1085 (1994)
  • • Serafimova, R., et al.: Chem. Res. Toxicol., 20, 1225 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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