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103-90-2 molecular structure
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N-(4-hydroxyphenyl)ethanimidic acid

ChemBase ID: 105412
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
C/C(=N/c1ccc(O)cc1)/O
Canonical SMILES:
Oc1ccc(cc1)/N=C(\O)/C
InChI:
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
InChIKey:
RZVAJINKPMORJF-UHFFFAOYSA-N

Cite this record

CBID:105412 http://www.chembase.cn/molecule-105412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-hydroxyphenyl)ethanimidic acid
IUPAC Traditional name
α-per
Synonyms
N-Acetyl-p-aminophenol
4-Acetamidophenol
4'-Hydroxyacetanilide
APAP
ACETAMINOPHEN
CAS Number
103-90-2
EC Number
203-157-5
PubChem SID
162092342
PubChem CID
1983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02190091 external link Add to cart Please log in.
Data Source Data ID
PubChem 1983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.09121  H Acceptors
H Donor LogD (pH = 5.5) 1.6237906 
LogD (pH = 7.4) 1.1523663  Log P 1.6348475 
Molar Refractivity 43.657 cm3 Polarizability 15.762809 Å3
Polar Surface Area 52.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
169 - 170 °C expand Show data source
Boiling Point
> 500 °C expand Show data source
Auto Ignition Point
>= 180 °C expand Show data source
Density
1.293 g/cm3 at 21 °C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AE4200000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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