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1999/3/6 molecular structure
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1-(3-aminophenyl)ethan-1-one

ChemBase ID: 7838
Molecular Formular: C8H9NO
Molecular Mass: 135.16316
Monoisotopic Mass: 135.06841391
SMILES and InChIs

SMILES:
C(=O)(C)c1cccc(c1)N
Canonical SMILES:
Nc1cccc(c1)C(=O)C
InChI:
InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
InChIKey:
CKQHAYFOPRIUOM-UHFFFAOYSA-N

Cite this record

CBID:7838 http://www.chembase.cn/molecule-7838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-aminophenyl)ethan-1-one
IUPAC Traditional name
M-aminoacetophenone
1-(3-aminophenyl)ethanone
Synonyms
3′-Aminoacetophenone
3-Acetylaniline
3'-Aminoacetophenone
m-AMINOACETOPHENONE
1-(3-aminophenyl)ethanone
3'-Aminoacetophenone
3-乙酰苯胺
3′-氨基苯乙酮
3'-氨基苯乙酮
CAS Number
1999/3/6
99-03-6
EC Number
202-722-3
MDL Number
MFCD00007796
Beilstein Number
386009
Merck Index
14413
PubChem SID
24845944
160971145
24848406
PubChem CID
7417

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.144102  H Acceptors
H Donor LogD (pH = 5.5) 0.6986392 
LogD (pH = 7.4) 0.70192534  Log P 0.70196736 
Molar Refractivity 41.1612 cm3 Polarizability 15.202336 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-98 °C(lit.) expand Show data source
94-98°C expand Show data source
94-98°C expand Show data source
95-98 °C expand Show data source
96-98°C expand Show data source
Boiling Point
289-290 °C(lit.) expand Show data source
289-290°C expand Show data source
289-291°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
AM5800000 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
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
36/37 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H313 expand Show data source
H302-H319 expand Show data source
GHS Precautionary statements
P280F expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (NT) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
~2% expand Show data source
Loss on Drying
1-2% loss on drying expand Show data source
Linear Formula
H2NC6H4COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213418 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 139351 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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