Home > Compound List > Compound details
99914-14-4 molecular structure
click picture or here to close

1-(5-amino-2-chlorophenyl)ethan-1-one

ChemBase ID: 180122
Molecular Formular: C8H8ClNO
Molecular Mass: 169.60822
Monoisotopic Mass: 169.02944156
SMILES and InChIs

SMILES:
c1(C(=O)C)c(ccc(c1)N)Cl
Canonical SMILES:
Nc1ccc(c(c1)C(=O)C)Cl
InChI:
InChI=1S/C8H8ClNO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,10H2,1H3
InChIKey:
OFXIFGBYOCETDW-UHFFFAOYSA-N

Cite this record

CBID:180122 http://www.chembase.cn/molecule-180122.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-amino-2-chlorophenyl)ethan-1-one
IUPAC Traditional name
1-(5-amino-2-chlorophenyl)ethanone
Synonyms
5-Amino-2-chloroacetophenone
CAS Number
99914-14-4
PubChem SID
164236032
PubChem CID
1501911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHB79001 external link Add to cart Please log in.
Data Source Data ID
PubChem 1501911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.622602  H Acceptors
H Donor LogD (pH = 5.5) 1.3053249 
LogD (pH = 7.4) 1.3060035  Log P 1.306012 
Molar Refractivity 45.966 cm3 Polarizability 17.084528 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle