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699016-24-5 molecular structure
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3-fluoro-5-methoxybenzaldehyde

ChemBase ID: 68908
Molecular Formular: C8H7FO2
Molecular Mass: 154.1383832
Monoisotopic Mass: 154.04300768
SMILES and InChIs

SMILES:
C(=O)c1cc(cc(c1)OC)F
Canonical SMILES:
COc1cc(C=O)cc(c1)F
InChI:
InChI=1S/C8H7FO2/c1-11-8-3-6(5-10)2-7(9)4-8/h2-5H,1H3
InChIKey:
IBKNUJGSSUDSSJ-UHFFFAOYSA-N

Cite this record

CBID:68908 http://www.chembase.cn/molecule-68908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-5-methoxybenzaldehyde
IUPAC Traditional name
3-fluoro-5-methoxybenzaldehyde
Synonyms
3-Fluoro-5-methoxybenzaldehyde 97%
3-Fluoro-5-methoxybenzaldehyde
3-Fluoro-5-methoxybenzaldehyde
3-氟-5-甲氧基苯甲醛
CAS Number
699016-24-5
MDL Number
MFCD08741376
PubChem SID
162034638
PubChem CID
10796956

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6707789  LogD (pH = 7.4) 1.6707789 
Log P 1.6707789  Molar Refractivity 39.3216 cm3
Polarizability 14.455848 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
24-29°C expand Show data source
24-29°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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