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945004-44-4 molecular structure
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3-(difluoromethyl)benzaldehyde

ChemBase ID: 71452
Molecular Formular: C8H6F2O
Molecular Mass: 156.1294464
Monoisotopic Mass: 156.03867125
SMILES and InChIs

SMILES:
C(=O)c1cc(ccc1)C(F)F
Canonical SMILES:
O=Cc1cccc(c1)C(F)F
InChI:
InChI=1S/C8H6F2O/c9-8(10)7-3-1-2-6(4-7)5-11/h1-5,8H
InChIKey:
VWWBACHLEZWOEK-UHFFFAOYSA-N

Cite this record

CBID:71452 http://www.chembase.cn/molecule-71452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(difluoromethyl)benzaldehyde
IUPAC Traditional name
3-(difluoromethyl)benzaldehyde
Synonyms
3-(Difluoromethyl)benzaldehyde
alpha,alpha-Difluoro-3-formyltoluene
3-Formylbenzal fluoride
3-(Difluoromethyl)benzaldehyde 98+%
CAS Number
945004-44-4
MDL Number
MFCD18791599
PubChem SID
162037042
PubChem CID
56776447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56776447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0748363  LogD (pH = 7.4) 2.0748363 
Log P 2.0748363  Molar Refractivity 37.726 cm3
Polarizability 13.560223 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Air Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - PC49198 external link
Packaged in Nalgene bottles

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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