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2631-71-2 molecular structure
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1-(4-aminophenyl)-2-chloroethan-1-one

ChemBase ID: 797863
Molecular Formular: C8H8ClNO
Molecular Mass: 169.60822
Monoisotopic Mass: 169.02944156
SMILES and InChIs

SMILES:
C(=O)(CCl)c1ccc(cc1)N
Canonical SMILES:
ClCC(=O)c1ccc(cc1)N
InChI:
InChI=1S/C8H8ClNO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5,10H2
InChIKey:
PMVLUYJPOCBXNS-UHFFFAOYSA-N

Cite this record

CBID:797863 http://www.chembase.cn/molecule-797863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-aminophenyl)-2-chloroethan-1-one
IUPAC Traditional name
1-(4-aminophenyl)-2-chloroethanone
Synonyms
1-(4-Amino-phenyl)-2-chloro-ethanone
CAS Number
2631-71-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9907 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9907 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.866893  H Acceptors
H Donor LogD (pH = 5.5) 1.2386295 
LogD (pH = 7.4) 1.2393026  Log P 1.2393112 
Molar Refractivity 45.9144 cm3 Polarizability 17.035116 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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