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874285-03-7 molecular structure
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2-(3-bromo-2-fluorophenyl)acetonitrile

ChemBase ID: 29745
Molecular Formular: C8H5BrFN
Molecular Mass: 214.0344032
Monoisotopic Mass: 212.95893939
SMILES and InChIs

SMILES:
C(#N)Cc1c(c(ccc1)Br)F
Canonical SMILES:
Fc1c(CC#N)cccc1Br
InChI:
InChI=1S/C8H5BrFN/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
InChIKey:
JKRBRQNAVKGEHZ-UHFFFAOYSA-N

Cite this record

CBID:29745 http://www.chembase.cn/molecule-29745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromo-2-fluorophenyl)acetonitrile
IUPAC Traditional name
2-(3-bromo-2-fluorophenyl)acetonitrile
Synonyms
(3-Bromo-2-fluorophenyl)acetonitrile
3-Bromo-2-fluorophenylacetonitrile
3-Bromo-2-fluorophenylacetonitrile
(3-Bromo-2-fluorophenyl)acetonitrile
3-溴-2-氟苯乙腈
(3-溴-2-氟苯基)乙腈
CAS Number
874285-03-7
MDL Number
MFCD09864662
PubChem SID
160993052
PubChem CID
26985257

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.989134  H Acceptors
H Donor LogD (pH = 5.5) 2.5803974 
LogD (pH = 7.4) 2.5803864  Log P 2.5803976 
Molar Refractivity 44.1841 cm3 Polarizability 16.48085 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
25.4-25.7°C expand Show data source
Boiling Point
92°C/0.3mm expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.589 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.551 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
3276 expand Show data source
UN3276 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
25-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H311-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309+P311 expand Show data source
RID/ADR
UN 3276 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H5BrFN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 716340 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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