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90004-90-3 molecular structure
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2-(2-bromophenoxy)acetonitrile

ChemBase ID: 295545
Molecular Formular: C8H6BrNO
Molecular Mass: 212.04334
Monoisotopic Mass: 210.96327582
SMILES and InChIs

SMILES:
c1ccc(c(c1)OCC#N)Br
Canonical SMILES:
N#CCOc1ccccc1Br
InChI:
InChI=1S/C8H6BrNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,6H2
InChIKey:
VNMBGABMQPZLCO-UHFFFAOYSA-N

Cite this record

CBID:295545 http://www.chembase.cn/molecule-295545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromophenoxy)acetonitrile
IUPAC Traditional name
2-(2-bromophenoxy)acetonitrile
Synonyms
2-Bromophenoxyacetonitrile
2-溴苯氧基乙腈
CAS Number
90004-90-3
MDL Number
MFCD00798567
PubChem SID
180681076
PubChem CID
2734208

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 2734208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1202593  LogD (pH = 7.4) 2.1202593 
Log P 2.1202593  Molar Refractivity 45.2079 cm3
Polarizability 17.395887 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
47-51°C expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 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
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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