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76393-18-5 molecular structure
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1,3-dibromo-5-fluoro-2-isocyanatobenzene

ChemBase ID: 110177
Molecular Formular: C7H2Br2FNO
Molecular Mass: 294.9032832
Monoisotopic Mass: 292.84871591
SMILES and InChIs

SMILES:
Fc1cc(Br)c(N=C=O)c(Br)c1
Canonical SMILES:
O=C=Nc1c(Br)cc(cc1Br)F
InChI:
InChI=1S/C7H2Br2FNO/c8-5-1-4(10)2-6(9)7(5)11-3-12/h1-2H
InChIKey:
NYPBOWHIPOBXBA-UHFFFAOYSA-N

Cite this record

CBID:110177 http://www.chembase.cn/molecule-110177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dibromo-5-fluoro-2-isocyanatobenzene
IUPAC Traditional name
1,3-dibromo-5-fluoro-2-isocyanatobenzene
Synonyms
2,6-DIBROMO-4-FLUOROPHENYL ISOCYANATE
CAS Number
76393-18-5
PubChem SID
162096372
PubChem CID
4304158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05214020 external link Add to cart Please log in.
Data Source Data ID
PubChem 4304158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5630085  LogD (pH = 7.4) 3.5630085 
Log P 3.5630085  Molar Refractivity 50.592 cm3
Polarizability 18.633425 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05214020 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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