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1003709-35-0 molecular structure
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3,5-dibromo-4-fluoroaniline

ChemBase ID: 287745
Molecular Formular: C6H4Br2FN
Molecular Mass: 268.9090632
Monoisotopic Mass: 266.86945135
SMILES and InChIs

SMILES:
Nc1cc(Br)c(F)c(Br)c1
Canonical SMILES:
Nc1cc(Br)c(c(c1)Br)F
InChI:
InChI=1S/C6H4Br2FN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
InChIKey:
VJKSFHMDFWEBEI-UHFFFAOYSA-N

Cite this record

CBID:287745 http://www.chembase.cn/molecule-287745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dibromo-4-fluoroaniline
IUPAC Traditional name
3,5-dibromo-4-fluoroaniline
Synonyms
3,5-Dibromo-4-fluoroaniline
CAS Number
1003709-35-0
PubChem SID
180673276
PubChem CID
45073620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD160635 Please log in.
Data Source Data ID
PubChem 45073620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.824081  LogD (pH = 7.4) 2.8245215 
Log P 2.824527  Molar Refractivity 46.2204 cm3
Polarizability 17.309864 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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