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

ChemBase ID: 140698
Molecular Formular: C7H2Br2FNO
Molecular Mass: 294.9032832
Monoisotopic Mass: 292.84871591
SMILES and InChIs

SMILES:
c1c(cc(c(c1Br)N=C=O)Br)F
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:140698 http://www.chembase.cn/molecule-140698.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
2,6-二溴-4-氟异氰酸苯酯
2,6-二溴-4-氟苯基异氰酸酯
CAS Number
76393-18-5
MDL Number
MFCD00037041
Beilstein Number
8617287
PubChem SID
162234939
24871456
PubChem CID
4304158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
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

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
42-45°C expand Show data source
43-47 °C(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
20/22-36/37/38-42 expand Show data source
Safety Statements
22-26-36/37-45 expand Show data source
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P285-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
tech. 90% expand Show data source
Linear Formula
Br2C6H2(F)NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 478113 external link
Packaging
2 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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