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16017-69-9 molecular structure
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ethyl 4-amino-2-chlorobenzoate

ChemBase ID: 50800
Molecular Formular: C9H10ClNO2
Molecular Mass: 199.6342
Monoisotopic Mass: 199.04000625
SMILES and InChIs

SMILES:
c1(c(cc(cc1)N)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1ccc(cc1Cl)N
InChI:
InChI=1S/C9H10ClNO2/c1-2-13-9(12)7-4-3-6(11)5-8(7)10/h3-5H,2,11H2,1H3
InChIKey:
RAIGEAVXXPZKJB-UHFFFAOYSA-N

Cite this record

CBID:50800 http://www.chembase.cn/molecule-50800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-amino-2-chlorobenzoate
IUPAC Traditional name
ethyl 4-amino-2-chlorobenzoate
Synonyms
Ethyl 4-amino-2-chlorobenzenecarboxylate
ethyl 4-amino-2-chlorobenzoate
3-Chloro-4-(ethoxycarbonyl)aniline
Ethyl 4-amino-2-chlorobenzoate 95+%
CAS Number
16017-69-9
MDL Number
MFCD09034640
PubChem SID
162055563
PubChem CID
13287887

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1084745  LogD (pH = 7.4) 2.1086473 
Log P 2.1086495  Molar Refractivity 52.3371 cm3
Polarizability 19.652283 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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