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21116-13-2 molecular structure
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4-[(2-chlorophenyl)methoxy]aniline

ChemBase ID: 14256
Molecular Formular: C13H12ClNO
Molecular Mass: 233.69348
Monoisotopic Mass: 233.06074169
SMILES and InChIs

SMILES:
c1(COc2ccc(cc2)N)c(cccc1)Cl
Canonical SMILES:
Nc1ccc(cc1)OCc1ccccc1Cl
InChI:
InChI=1S/C13H12ClNO/c14-13-4-2-1-3-10(13)9-16-12-7-5-11(15)6-8-12/h1-8H,9,15H2
InChIKey:
JBTSPGBABBKQJZ-UHFFFAOYSA-N

Cite this record

CBID:14256 http://www.chembase.cn/molecule-14256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-chlorophenyl)methoxy]aniline
IUPAC Traditional name
4-[(2-chlorophenyl)methoxy]aniline
Synonyms
4-[(2-Chlorobenzyl)oxy]aniline
CAS Number
21116-13-2
MDL Number
MFCD02089383
PubChem SID
160977563
PubChem CID
730770

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 730770 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2367811  LogD (pH = 7.4) 3.314085 
Log P 3.3151665  Molar Refractivity 66.639 cm3
Polarizability 25.44037 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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