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115440-10-3 molecular structure
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3-bromo-5-fluorobenzene-1,2-diamine

ChemBase ID: 96920
Molecular Formular: C6H6BrFN2
Molecular Mass: 205.0276432
Monoisotopic Mass: 203.96983842
SMILES and InChIs

SMILES:
Nc1c(c(cc(c1)F)Br)N
Canonical SMILES:
Fc1cc(N)c(c(c1)Br)N
InChI:
InChI=1S/C6H6BrFN2/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,9-10H2
InChIKey:
VCINLTLIJKUOQC-UHFFFAOYSA-N

Cite this record

CBID:96920 http://www.chembase.cn/molecule-96920.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-fluorobenzene-1,2-diamine
IUPAC Traditional name
3-bromo-5-fluorobenzene-1,2-diamine
Synonyms
3-Bromo-5-fluoro-1,2-phenylenediamine
3-Bromo-1,2-diamino-5-fluorobenzene
3-Bromo-1,2-diamino-5-fluorobenzene
3-Bromo-5-fluorophenylene-1,2-diamine
3-Bromo-5-fluorobenzene-1,2-diamine 97%
CAS Number
115440-10-3
MDL Number
MFCD08741398
PubChem SID
162083564
PubChem CID
14029989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14029989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.226186  LogD (pH = 7.4) 1.2268401 
Log P 1.2268485  Molar Refractivity 43.298 cm3
Polarizability 15.308878 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70.3-70.6°C expand Show data source
70-75 °C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H6BrFN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 741531 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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