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1257535-06-0 molecular structure
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3-bromo-4-fluorobenzene-1,2-diamine

ChemBase ID: 97732
Molecular Formular: C6H6BrFN2
Molecular Mass: 205.0276432
Monoisotopic Mass: 203.96983842
SMILES and InChIs

SMILES:
Nc1c(c(c(cc1)F)Br)N
Canonical SMILES:
Nc1ccc(c(c1N)Br)F
InChI:
InChI=1S/C6H6BrFN2/c7-5-3(8)1-2-4(9)6(5)10/h1-2H,9-10H2
InChIKey:
TVBIACHAJVSZDK-UHFFFAOYSA-N

Cite this record

CBID:97732 http://www.chembase.cn/molecule-97732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-fluorobenzene-1,2-diamine
IUPAC Traditional name
3-bromo-4-fluorobenzene-1,2-diamine
Synonyms
3-Bromo-1,2-diamino-4-fluorobenzene
3-Bromo-4-fluorobenzene-1,2-diamine
CAS Number
1257535-06-0
MDL Number
MFCD18071059
PubChem SID
162084295
PubChem CID
53395390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC49003 external link Add to cart Please log in.
Data Source Data ID
PubChem 53395390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.92329  H Acceptors
H Donor LogD (pH = 5.5) 1.2255105 
LogD (pH = 7.4) 1.2268316  Log P 1.2268485 
Molar Refractivity 43.298 cm3 Polarizability 15.315205 Å3
Polar Surface Area 52.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic/Harmful/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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