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53312-80-4 molecular structure
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4-amino-2-fluorobenzonitrile

ChemBase ID: 61666
Molecular Formular: C7H5FN2
Molecular Mass: 136.1264032
Monoisotopic Mass: 136.04367639
SMILES and InChIs

SMILES:
C(#N)c1c(cc(cc1)N)F
Canonical SMILES:
N#Cc1ccc(cc1F)N
InChI:
InChI=1S/C7H5FN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2
InChIKey:
FDUGOYTWYJZNNP-UHFFFAOYSA-N

Cite this record

CBID:61666 http://www.chembase.cn/molecule-61666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-fluorobenzonitrile
IUPAC Traditional name
4-amino-2-fluorobenzonitrile
Synonyms
4-Amino-2-fluorobenzonitrile
4-Amino-2-fluorobenzonitrile
4-Cyano-3-fluoroaniline
CAS Number
53312-80-4
MDL Number
MFCD07368709
PubChem SID
162027407
PubChem CID
2783413

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1431111  LogD (pH = 7.4) 1.1431179 
Log P 1.143118  Molar Refractivity 36.6964 cm3
Polarizability 12.986139 Å3 Polar Surface Area 49.81 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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