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23563-26-0 molecular structure
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N-(4-butoxyphenyl)acetamide

ChemBase ID: 83192
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
N(c1ccc(cc1)OCCCC)C(=O)C
Canonical SMILES:
CCCCOc1ccc(cc1)NC(=O)C
InChI:
InChI=1S/C12H17NO2/c1-3-4-9-15-12-7-5-11(6-8-12)13-10(2)14/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKey:
JYMFGHFNWSMPBP-UHFFFAOYSA-N

Cite this record

CBID:83192 http://www.chembase.cn/molecule-83192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-butoxyphenyl)acetamide
IUPAC Traditional name
N-(4-butoxyphenyl)acetamide
Synonyms
N-(4-butoxyphenyl)acetamide
4-Butoxyacetanilide
4-丁氧基乙酰苯胺
CAS Number
23563-26-0
EC Number
245-739-1
MDL Number
MFCD00027197
PubChem SID
162070311
24882884
PubChem CID
90165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 90165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.978054  H Acceptors
H Donor LogD (pH = 5.5) 2.377184 
LogD (pH = 7.4) 2.377184  Log P 2.377184 
Molar Refractivity 61.2578 cm3 Polarizability 23.246536 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-114 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
43 expand Show data source
Safety Statements
37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C12H17NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 637688 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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