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7311-34-4 molecular structure
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3,5-dimethoxybenzaldehyde

ChemBase ID: 69952
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
C(=O)c1cc(cc(c1)OC)OC
Canonical SMILES:
COc1cc(OC)cc(c1)C=O
InChI:
InChI=1S/C9H10O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-6H,1-2H3
InChIKey:
VFZRZRDOXPRTSC-UHFFFAOYSA-N

Cite this record

CBID:69952 http://www.chembase.cn/molecule-69952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethoxybenzaldehyde
IUPAC Traditional name
3,5-dimethoxy-benzaldehyde
Synonyms
3,5-Dimethoxybenzaldehyde
3,5-Dimethoxybenzaldehyde
3,5-Dimethoxybenzaldehyde 98%
3,5-二甲氧基苯甲醛
CAS Number
7311-34-4
EC Number
230-772-6
MDL Number
MFCD00003366
Beilstein Number
2042374
PubChem SID
24847713
24864088
162035677
PubChem CID
81747

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3704057  LogD (pH = 7.4) 1.3704057 
Log P 1.3704057  Molar Refractivity 45.5684 cm3
Polarizability 17.266483 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
44-46°C expand Show data source
44-48 °C expand Show data source
44-48°C expand Show data source
45 - 48°C expand Show data source
45-48 °C(lit.) expand Show data source
Boiling Point
115-118°C/1mm expand Show data source
151 °C/16 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Hydrophobicity(logP)
1.8 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant 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
Download expand Show data source
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
24/25 expand Show data source
26-36 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(CH3O)2C6H3CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202035 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 126292 external link
Application
Used frequently as synthetic building block.1,2
Packaging
1, 10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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