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122376-76-5 molecular structure
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2-(3,5-difluorophenyl)acetonitrile

ChemBase ID: 9371
Molecular Formular: C8H5F2N
Molecular Mass: 153.1288064
Monoisotopic Mass: 153.03900561
SMILES and InChIs

SMILES:
c1(cc(cc(c1)CC#N)F)F
Canonical SMILES:
N#CCc1cc(F)cc(c1)F
InChI:
InChI=1S/C8H5F2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
InChIKey:
OBMYMTSBABEPIB-UHFFFAOYSA-N

Cite this record

CBID:9371 http://www.chembase.cn/molecule-9371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-difluorophenyl)acetonitrile
IUPAC Traditional name
2-(3,5-difluorophenyl)acetonitrile
Synonyms
3,5-Difluorobenzylcyanide
3,5-Difluorobenzyl cyanide
3,5-Difluorobenzyl cyanide
3,5-Difluorophenylacetonitrile 98%
3,5-Difluorophenylacetonitrile
3,5-Difluorophenylacetonitrile
2-(3,5-difluorophenyl)acetonitrile
3,5-二氟苯乙腈
CAS Number
122376-76-5
MDL Number
MFCD00061278
Beilstein Number
6386696
PubChem SID
24878743
160972678
PubChem CID
518565

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.702546  H Acceptors
H Donor LogD (pH = 5.5) 1.9543468 
LogD (pH = 7.4) 1.9543446  Log P 1.9543469 
Molar Refractivity 36.7777 cm3 Polarizability 13.282122 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
34-36°C expand Show data source
34-36°C expand Show data source
35 - 36°C expand Show data source
35-38 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.85 expand Show data source
Storage Warning
Harmful expand Show data source
TOXIC expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 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
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 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-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-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
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
F2C6H3CH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 546941 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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