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845866-92-4 molecular structure
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6-amino-3-bromo-2-fluorobenzonitrile

ChemBase ID: 180312
Molecular Formular: C7H4BrFN2
Molecular Mass: 215.0224632
Monoisotopic Mass: 213.95418836
SMILES and InChIs

SMILES:
Nc1c(c(c(cc1)Br)F)C#N
Canonical SMILES:
N#Cc1c(N)ccc(c1F)Br
InChI:
InChI=1S/C7H4BrFN2/c8-5-1-2-6(11)4(3-10)7(5)9/h1-2H,11H2
InChIKey:
GGJQZVKWAKHTLK-UHFFFAOYSA-N

Cite this record

CBID:180312 http://www.chembase.cn/molecule-180312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-3-bromo-2-fluorobenzonitrile
IUPAC Traditional name
6-amino-3-bromo-2-fluorobenzonitrile
Synonyms
4-Bromo-2-cyano-3-fluoroaniline
CAS Number
845866-92-4
PubChem SID
164236222
PubChem CID
2761199

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
CHB79074 external link Add to cart Please log in.
Data Source Data ID
PubChem 2761199 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.951893  H Acceptors
H Donor LogD (pH = 5.5) 1.9118525 
LogD (pH = 7.4) 1.9118704  Log P 1.9118706 
Molar Refractivity 44.3192 cm3 Polarizability 16.005085 Å3
Polar Surface Area 49.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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