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101048-76-4 molecular structure
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2-fluoro-4-formylbenzonitrile

ChemBase ID: 43397
Molecular Formular: C8H4FNO
Molecular Mass: 149.1218632
Monoisotopic Mass: 149.02769197
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C=O)F)C#N
Canonical SMILES:
O=Cc1ccc(c(c1)F)C#N
InChI:
InChI=1S/C8H4FNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H
InChIKey:
MYUPCEIJNBAAFL-UHFFFAOYSA-N

Cite this record

CBID:43397 http://www.chembase.cn/molecule-43397.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-formylbenzonitrile
IUPAC Traditional name
2-fluoro-4-formylbenzonitrile
Synonyms
4-Cyano-3-fluorobenzaldehyde
2-Fluoro-4-formylbenzonitrile 98%
2-Fluoro-4-formyl-benzonitrile
2-Fluoro-4-formylbenzenecarbonitrile
2-Fluoro-4-formylbenzonitrile
4-Cyano-3-fluorobenzaldehyde
2-氟-4-甲酰基苯甲腈
4-氰基-3-氟苯甲醛
CAS Number
101048-76-4
MDL Number
MFCD06738989
PubChem SID
162048160
PubChem CID
11217339

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6845462  LogD (pH = 7.4) 1.6845462 
Log P 1.6845462  Molar Refractivity 38.58 cm3
Polarizability 13.76414 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
86-90 °C expand Show data source
86-90°C expand Show data source
89 - 91 °C expand Show data source
89-91°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon/Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
96% expand Show data source
Empirical Formula (Hill Notation)
C8H4FNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 682454 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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