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131858-37-2 molecular structure
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4-(bromomethyl)-2-fluoro-1-nitrobenzene

ChemBase ID: 97358
Molecular Formular: C7H5BrFNO2
Molecular Mass: 234.0225032
Monoisotopic Mass: 232.94876863
SMILES and InChIs

SMILES:
BrCc1cc(c(cc1)[N+](=O)[O-])F
Canonical SMILES:
BrCc1ccc(c(c1)F)[N+](=O)[O-]
InChI:
InChI=1S/C7H5BrFNO2/c8-4-5-1-2-7(10(11)12)6(9)3-5/h1-3H,4H2
InChIKey:
ZOZJSWIXPIVMRU-UHFFFAOYSA-N

Cite this record

CBID:97358 http://www.chembase.cn/molecule-97358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)-2-fluoro-1-nitrobenzene
IUPAC Traditional name
4-(bromomethyl)-2-fluoro-1-nitrobenzene
Synonyms
3-Fluoro-4-nitrobenzyl bromide
4-(Bromomethyl)-2-fluoronitrobenzene
3-Fluoro-4-nitrobenzyl bromide
4-(bromomethyl)-2-fluoro-1-nitrobenzene
3-氟-4-硝基溴化苄
CAS Number
131858-37-2
MDL Number
MFCD03094237
PubChem SID
162083968
PubChem CID
2774661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8286693  LogD (pH = 7.4) 2.8286693 
Log P 2.8286693  Molar Refractivity 45.4453 cm3
Polarizability 16.788488 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46-48°C expand Show data source
46-48°C expand Show data source
Storage Warning
Corrosive/Irritant/Lachrymatory expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34-37 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H314-H318-H335 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P309-P310 expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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