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36556-56-6 molecular structure
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2-chloro-4,6-difluoroaniline

ChemBase ID: 68748
Molecular Formular: C6H4ClF2N
Molecular Mass: 163.5524664
Monoisotopic Mass: 163.00003325
SMILES and InChIs

SMILES:
Nc1c(cc(cc1F)F)Cl
Canonical SMILES:
Fc1cc(F)c(c(c1)Cl)N
InChI:
InChI=1S/C6H4ClF2N/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2
InChIKey:
DUPRZIYJXCCXQZ-UHFFFAOYSA-N

Cite this record

CBID:68748 http://www.chembase.cn/molecule-68748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4,6-difluoroaniline
IUPAC Traditional name
2-chloro-4,6-difluoroaniline
Synonyms
6-Chloro-2,4-difluoroaniline
2-Chloro-4,6-difluoroaniline
2-Chloro-4,6-difluoroaniline
2-Amino-3,5-difluorochlorobenzene
2-Chloro-4,6-difluoroaniline 98%
2-氯-4,6-二氟苯胺
6-氯-2,4-二氟苯胺
CAS Number
36556-56-6
MDL Number
MFCD00142892
PubChem SID
162034478
24883118
PubChem CID
2734083

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.47296  H Acceptors
H Donor LogD (pH = 5.5) 2.0337625 
LogD (pH = 7.4) 2.0337684  Log P 2.0337684 
Molar Refractivity 35.996 cm3 Polarizability 12.915241 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)
Melting Point
27 - 29°C expand Show data source
28-32 °C(lit.) expand Show data source
28-32°C expand Show data source
29-30°C expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
82°C expand Show data source
82°C(180°F) expand Show data source
Hydrophobicity(logP)
2.118 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
25-38-41 expand Show data source
Safety Statements
26-36/37 expand Show data source
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
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318 expand Show data source
H311-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 expand Show data source
P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H4ClF2N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 641413 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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