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74896-31-4 molecular structure
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N-(5-acetyl-2-methoxyphenyl)acetamide

ChemBase ID: 130623
Molecular Formular: C11H13NO3
Molecular Mass: 207.22582
Monoisotopic Mass: 207.08954328
SMILES and InChIs

SMILES:
CC(=O)c1ccc(c(c1)NC(=O)C)OC
Canonical SMILES:
COc1ccc(cc1NC(=O)C)C(=O)C
InChI:
InChI=1S/C11H13NO3/c1-7(13)9-4-5-11(15-3)10(6-9)12-8(2)14/h4-6H,1-3H3,(H,12,14)
InChIKey:
YAWSGLTYMVPIRM-UHFFFAOYSA-N

Cite this record

CBID:130623 http://www.chembase.cn/molecule-130623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-acetyl-2-methoxyphenyl)acetamide
IUPAC Traditional name
N-(5-acetyl-2-methoxyphenyl)acetamide
Synonyms
3′-Acetylamino-4′-methoxyacetophenone
N-(5-acetyl-2-methoxyphenyl)acetamide
5-乙酰基-2-甲氧基乙酰苯胺
N-(5-乙酰基-2-甲氧苯基)乙酰胺
3′-乙酰氨基-4′-甲氧基苯乙酮
CAS Number
74896-31-4
MDL Number
MFCD01463336
PubChem SID
24883836
162224901
PubChem CID
825838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 825838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.442343  H Acceptors
H Donor LogD (pH = 5.5) 0.6109324 
LogD (pH = 7.4) 0.6109287  Log P 0.6109324 
Molar Refractivity 57.787 cm3 Polarizability 21.475378 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120 - 122°C expand Show data source
120-124 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.543 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 651524 external link
包装
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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