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202197-26-0 molecular structure
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3-chloro-4-[(3-fluorophenyl)methoxy]aniline

ChemBase ID: 70764
Molecular Formular: C13H11ClFNO
Molecular Mass: 251.6839432
Monoisotopic Mass: 251.05131988
SMILES and InChIs

SMILES:
Nc1cc(c(cc1)OCc1cc(ccc1)F)Cl
Canonical SMILES:
Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
InChI:
InChI=1S/C13H11ClFNO/c14-12-7-11(16)4-5-13(12)17-8-9-2-1-3-10(15)6-9/h1-7H,8,16H2
InChIKey:
AYPFEYDGZDPAPE-UHFFFAOYSA-N

Cite this record

CBID:70764 http://www.chembase.cn/molecule-70764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-[(3-fluorophenyl)methoxy]aniline
IUPAC Traditional name
3-chloro-4-[(3-fluorophenyl)methoxy]aniline
Synonyms
3-Chloro-4-((3-fluorobenzyl)oxy)aniline
3-Chloro-4-[(3-fluorobenzyl)oxy]aniline
3-Chloro-4-[(3-fluorophenyl)methoxy]benzenamine
3-Chloro-4-[(3-fluorobenzyl)oxy]aniline
3-Chloro-4-[(3-fluorophenyl)methoxy]aniline
4-(3-Fluorobenzyloxy)-3-chloroaniline
[3-Chloro-4-(3-fluorobenzyloxy)phenyl]amine
3-Chloro-4-(3-fluorobenzyloxy)aniline
4-(3-fluorobenzyloxy)-3-chlorobenzenamine
CAS Number
202197-26-0
MDL Number
MFCD06809822
PubChem SID
162036475
PubChem CID
7059263

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4392445  LogD (pH = 7.4) 3.4576287 
Log P 3.4578683  Molar Refractivity 66.8554 cm3
Polarizability 25.134842 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)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Tan Solid expand Show data source
Melting Point
79 - 81°C expand Show data source
80-82°C expand Show data source
Hydrophobicity(logP)
3.526 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C377650 external link
3-Chloro-4-(3-fluorobenzyloxy)aniline is an intermediate in the synthesis of Lapatinib (L175800).

REFERENCES

REFERENCES

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  • • Petrov, K., et al.: Bioorg. Med. Chem. Lett., 16, 4686 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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