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338960-25-1 molecular structure
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5-(benzyloxy)-2,4-dichloroaniline

ChemBase ID: 41649
Molecular Formular: C13H11Cl2NO
Molecular Mass: 268.13854
Monoisotopic Mass: 267.02176934
SMILES and InChIs

SMILES:
c1c(c(cc(c1N)Cl)Cl)OCc1ccccc1
Canonical SMILES:
Clc1cc(Cl)c(cc1OCc1ccccc1)N
InChI:
InChI=1S/C13H11Cl2NO/c14-10-6-11(15)13(7-12(10)16)17-8-9-4-2-1-3-5-9/h1-7H,8,16H2
InChIKey:
OUOCSSKTOYFHRE-UHFFFAOYSA-N

Cite this record

CBID:41649 http://www.chembase.cn/molecule-41649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(benzyloxy)-2,4-dichloroaniline
IUPAC Traditional name
5-(benzyloxy)-2,4-dichloroaniline
Synonyms
5-(Benzyloxy)-2,4-dichloroaniline
CAS Number
338960-25-1
MDL Number
MFCD00974417
PubChem SID
162046412
PubChem CID
2764052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.95001  H Acceptors
H Donor LogD (pH = 5.5) 3.9191108 
LogD (pH = 7.4) 3.9192097  Log P 3.9192111 
Molar Refractivity 71.4438 cm3 Polarizability 27.324102 Å3
Polar Surface Area 35.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102 - 105 °C expand Show data source
102-105°C expand Show data source
Storage Warning
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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