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37148-48-4 molecular structure
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1-(4-amino-3,5-dichlorophenyl)ethan-1-one

ChemBase ID: 69780
Molecular Formular: C8H7Cl2NO
Molecular Mass: 204.05328
Monoisotopic Mass: 202.99046921
SMILES and InChIs

SMILES:
C(=O)(C)c1cc(c(c(c1)Cl)N)Cl
Canonical SMILES:
CC(=O)c1cc(Cl)c(c(c1)Cl)N
InChI:
InChI=1S/C8H7Cl2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3
InChIKey:
JLPKZJDZXIKSCP-UHFFFAOYSA-N

Cite this record

CBID:69780 http://www.chembase.cn/molecule-69780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-amino-3,5-dichlorophenyl)ethan-1-one
IUPAC Traditional name
1-(4-amino-3,5-dichlorophenyl)ethanone
Synonyms
1-(4-Amino-3,5-dichlorophenyl)-ethanone
3,5-Dichloro-4-aminoacetophenone
4′-Amino-3′,5′-dichloroacetophenone
1-(4-amino-3,5-dichlorophenyl)ethan-1-one
4'-Amino-3',5'-dichloroacetophenone
1-(4-Amino-3,5-dichlorophenyl)ethan-1-one
1-(4-Amino-3,5-dichlorophenyl)-2-ethanone
1-(4-氨基-3,5-二氯苯基)-乙酮
4-氨基-3,5-二氯苯乙酮
3',5'-二氯-4'-氨基苯乙酮
CAS Number
37148-48-4
EC Number
253-368-1
MDL Number
MFCD00238535
PubChem SID
162035505
24878138
PubChem CID
604812

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.318672  H Acceptors
H Donor LogD (pH = 5.5) 1.9100543 
LogD (pH = 7.4) 1.9100567  Log P 1.9100567 
Molar Refractivity 50.7708 cm3 Polarizability 19.016329 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)
Solubility
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Light Tan to Brown Solid expand Show data source
Melting Point
162-164°C expand Show data source
162-166 °C(lit.) expand Show data source
165 - 167°C expand Show data source
Hydrophobicity(logP)
2.453 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
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
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
H2NC6H2(Cl)2C(O)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 536148 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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