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74878-31-2 molecular structure
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ethyl 4-amino-3,5-dichlorobenzoate

ChemBase ID: 78839
Molecular Formular: C9H9Cl2NO2
Molecular Mass: 234.07926
Monoisotopic Mass: 233.00103389
SMILES and InChIs

SMILES:
O=C(c1cc(c(c(c1)Cl)N)Cl)OCC
Canonical SMILES:
CCOC(=O)c1cc(Cl)c(c(c1)Cl)N
InChI:
InChI=1S/C9H9Cl2NO2/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4H,2,12H2,1H3
InChIKey:
MIDALAPASRDTOZ-UHFFFAOYSA-N

Cite this record

CBID:78839 http://www.chembase.cn/molecule-78839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-amino-3,5-dichlorobenzoate
IUPAC Traditional name
ethyl 4-amino-3,5-dichlorobenzoate
Synonyms
Ethyl 4-amino-3,5-dichlorobenzoate
CAS Number
74878-31-2
MDL Number
MFCD00016636
PubChem SID
162043602
PubChem CID
99328

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR21247 external link Add to cart Please log in.
Data Source Data ID
PubChem 99328 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.9304695  H Acceptors
H Donor LogD (pH = 5.5) 2.712692 
LogD (pH = 7.4) 2.7126942  Log P 2.7126942 
Molar Refractivity 57.1419 cm3 Polarizability 21.58088 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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