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467442-15-5 molecular structure
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3,5-difluoro-4-formylbenzonitrile

ChemBase ID: 141231
Molecular Formular: C8H3F2NO
Molecular Mass: 167.1123264
Monoisotopic Mass: 167.01827016
SMILES and InChIs

SMILES:
c1c(cc(c(c1F)C=O)F)C#N
Canonical SMILES:
O=Cc1c(F)cc(cc1F)C#N
InChI:
InChI=1S/C8H3F2NO/c9-7-1-5(3-11)2-8(10)6(7)4-12/h1-2,4H
InChIKey:
GOBXWYWTZCKDBF-UHFFFAOYSA-N

Cite this record

CBID:141231 http://www.chembase.cn/molecule-141231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-difluoro-4-formylbenzonitrile
IUPAC Traditional name
3,5-difluoro-4-formylbenzonitrile
Synonyms
3,5-Difluoro-4-formylbenzonitrile
3,5-Difluoro-4-forMylbenzonitrile
3,5-二氟-4-甲酰苯甲腈
CAS Number
467442-15-5
MDL Number
MFCD08457661
PubChem SID
24885139
162235466
PubChem CID
16218256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16218256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8272482  LogD (pH = 7.4) 1.8272482 
Log P 1.8272482  Molar Refractivity 38.7964 cm3
Polarizability 13.582635 Å3 Polar Surface Area 40.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97-101 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
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
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H3F2NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 673048 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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