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21397-08-0 molecular structure
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2-chloro-3-fluoroaniline

ChemBase ID: 68659
Molecular Formular: C6H5ClFN
Molecular Mass: 145.5620032
Monoisotopic Mass: 145.00945507
SMILES and InChIs

SMILES:
Nc1c(c(ccc1)F)Cl
Canonical SMILES:
Clc1c(N)cccc1F
InChI:
InChI=1S/C6H5ClFN/c7-6-4(8)2-1-3-5(6)9/h1-3H,9H2
InChIKey:
FJKIADFDXOCBRV-UHFFFAOYSA-N

Cite this record

CBID:68659 http://www.chembase.cn/molecule-68659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-fluoroaniline
IUPAC Traditional name
2-chloro-3-fluoroaniline
Synonyms
2-Chloro-3-fluoroaniline
2-Chloro-3-fluoroaniline 98%
CAS Number
21397-08-0
1422-53-3
MDL Number
MFCD03407961
PubChem SID
162034389
PubChem CID
88884

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8909616  LogD (pH = 7.4) 1.8910651 
Log P 1.8910664  Molar Refractivity 35.7796 cm3
Polarizability 13.09455 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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