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3934-87-0 molecular structure
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3,4-dihydroxy-5-methoxybenzaldehyde

ChemBase ID: 78943
Molecular Formular: C8H8O4
Molecular Mass: 168.14672
Monoisotopic Mass: 168.04225874
SMILES and InChIs

SMILES:
O=Cc1cc(c(c(c1)OC)O)O
Canonical SMILES:
COc1cc(C=O)cc(c1O)O
InChI:
InChI=1S/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1H3
InChIKey:
RRKMWVISRMWBAL-UHFFFAOYSA-N

Cite this record

CBID:78943 http://www.chembase.cn/molecule-78943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydroxy-5-methoxybenzaldehyde
IUPAC Traditional name
3,4-dihydroxy-5-methoxybenzaldehyde
Synonyms
3,4-Dihydroxy-5-methoxybenzaldehyde
3,4-Dihydroxy-5-methoxybenzaldehyde
3,4-二羟基-5-甲氧基苯甲醛
CAS Number
3934-87-0
EC Number
223-513-3
MDL Number
MFCD00016610
PubChem SID
162043706
24870141
PubChem CID
77535

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.062944  H Acceptors
H Donor LogD (pH = 5.5) 0.9197692 
LogD (pH = 7.4) 0.83629584  Log P 0.92094624 
Molar Refractivity 43.067 cm3 Polarizability 16.016937 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
131-134 °C(lit.) expand Show data source
131-134°C expand Show data source
132 - 134°C expand Show data source
Hydrophobicity(logP)
0.814 expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
CU5620000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
96% expand Show data source
Linear Formula
CH3OC6H2(OH)2CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 464120 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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