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105728-90-3 molecular structure
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2-fluoro-5-methoxybenzaldehyde

ChemBase ID: 7618
Molecular Formular: C8H7FO2
Molecular Mass: 154.1383832
Monoisotopic Mass: 154.04300768
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C=O)F)OC
Canonical SMILES:
COc1ccc(c(c1)C=O)F
InChI:
InChI=1S/C8H7FO2/c1-11-7-2-3-8(9)6(4-7)5-10/h2-5H,1H3
InChIKey:
DKIQXHIAEMGZGO-UHFFFAOYSA-N

Cite this record

CBID:7618 http://www.chembase.cn/molecule-7618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-5-methoxybenzaldehyde
IUPAC Traditional name
2-fluoro-5-methoxybenzaldehyde
Synonyms
2-Fluoro-5-methoxybenzaldehyde
4-Fluoro-3-formylanisole
6-Fluoro-m-anisaldehyde
2-Fluoro-5-methoxybenzaldehyde 98%
2-Fluoro-5-methoxybenzaldehyde
6-氟-间茴香醛
2-氟-5-甲氧基苯甲醛
CAS Number
105728-90-3
MDL Number
MFCD00070795
Beilstein Number
4379088
PubChem SID
24878620
160970925
PubChem CID
2734872

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 14.457124 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)
Boiling Point
229-230 °C(lit.) expand Show data source
80°C/0.9mm expand Show data source
80°C/0.9mm expand Show data source
Flash Point
107°C expand Show data source
107°C(224°F) expand Show data source
108 °C expand Show data source
226.4 °F expand Show data source
Density
1.237 expand Show data source
1.237 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5330 expand Show data source
n20/D 1.532(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive/Store under Argon 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
26-36 expand Show data source
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 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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
FC6H3(OCH3)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 542644 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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