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261762-46-3 molecular structure
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(3-chloro-2,6-difluorophenyl)methanamine

ChemBase ID: 7065
Molecular Formular: C7H6ClF2N
Molecular Mass: 177.5790464
Monoisotopic Mass: 177.01568332
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)CN)F)Cl
Canonical SMILES:
NCc1c(F)ccc(c1F)Cl
InChI:
InChI=1S/C7H6ClF2N/c8-5-1-2-6(9)4(3-11)7(5)10/h1-2H,3,11H2
InChIKey:
VKKBGPPYRLLFIL-UHFFFAOYSA-N

Cite this record

CBID:7065 http://www.chembase.cn/molecule-7065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chloro-2,6-difluorophenyl)methanamine
IUPAC Traditional name
(3-chloro-2,6-difluorophenyl)methanamine
Synonyms
3-Chloro-2,6-difluorobenzylamine 98%
3-Chloro-2,6-difluorobenzylamine
3-Chloro-2,6-difluorobenzylamine
3-氯-2,6-二氟苯甲胺
CAS Number
261762-46-3
EC Number
000-000-0
MDL Number
MFCD01631388
PubChem SID
160970372
PubChem CID
2773547

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773547 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7157325  LogD (pH = 7.4) 0.8802548 
Log P 1.9884628  Molar Refractivity 39.769 cm3
Polarizability 15.061844 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.519 expand Show data source
1.5190 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Corrosive expand Show data source
IRRITANT, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A 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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