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1173022-44-0 molecular structure
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3,4-dimethoxybenzaldehyde

ChemBase ID: 135131
Molecular Formular: C9H10O3
Molecular Mass: 167.16655484
Monoisotopic Mass: 167.06634902
SMILES and InChIs

SMILES:
COc1ccc(cc1OC)[13CH]=O
Canonical SMILES:
COc1cc([13CH]=O)ccc1OC
InChI:
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3/i6+1
InChIKey:
WJUFSDZVCOTFON-PTQBSOBMSA-N

Cite this record

CBID:135131 http://www.chembase.cn/molecule-135131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dimethoxybenzaldehyde
IUPAC Traditional name
veratraldehyde
Synonyms
3,4-Dimethoxybenzaldehyde-α-13C
Veratraldehyde-2-13C
3,4-二甲氧基苯甲醛-α-13C
藜芦醛-2-13C
CAS Number
1173022-44-0
MDL Number
MFCD00190306
PubChem SID
162229406
PubChem CID
45039057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
603570 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039057 external link

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 17.267344 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
40-43 °C expand Show data source
Boiling Point
281 °C expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/38-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H317-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 167.17 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13CC8H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 603570 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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