Home > Compound List > Compound details
723753-73-9 molecular structure
click picture or here to close

3,4-dichloro-N-[(2-fluorophenyl)methyl]aniline

ChemBase ID: 299666
Molecular Formular: C13H10Cl2FN
Molecular Mass: 270.1296032
Monoisotopic Mass: 269.01743291
SMILES and InChIs

SMILES:
c1ccc(c(c1)CNc1ccc(c(c1)Cl)Cl)F
Canonical SMILES:
Fc1ccccc1CNc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C13H10Cl2FN/c14-11-6-5-10(7-12(11)15)17-8-9-3-1-2-4-13(9)16/h1-7,17H,8H2
InChIKey:
ZLTRTUPFZYDHAG-UHFFFAOYSA-N

Cite this record

CBID:299666 http://www.chembase.cn/molecule-299666.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dichloro-N-[(2-fluorophenyl)methyl]aniline
IUPAC Traditional name
3,4-dichloro-N-[(2-fluorophenyl)methyl]aniline
Synonyms
N-(3,4-Dichlorophenyl)-2-fluorobenzylamine
3,4-Dichloro-N-(2-fluorobenzyl)aniline
CAS Number
723753-73-9
MDL Number
MFCD05740290
PubChem SID
180685197
PubChem CID
834545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H57544 external link Add to cart Please log in.
Data Source Data ID
PubChem 834545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.936396  H Acceptors
H Donor LogD (pH = 5.5) 4.5194664 
LogD (pH = 7.4) 4.5212655  Log P 4.5212884 
Molar Refractivity 70.6904 cm3 Polarizability 26.3379 Å3
Polar Surface Area 12.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle