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26153-38-8 molecular structure
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3,5-dihydroxybenzaldehyde

ChemBase ID: 13739
Molecular Formular: C7H6O3
Molecular Mass: 138.12074
Monoisotopic Mass: 138.03169405
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C=O)O)O
Canonical SMILES:
O=Cc1cc(O)cc(c1)O
InChI:
InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H
InChIKey:
HAQLHRYUDBKTJG-UHFFFAOYSA-N

Cite this record

CBID:13739 http://www.chembase.cn/molecule-13739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dihydroxybenzaldehyde
IUPAC Traditional name
3,5-dihydroxybenzaldehyde
Synonyms
3,5-Dihydroxybenzaldehyde
5-Formylresorcinol
5-Formylbenzene-1,3-diol
3,5-Dihydroxybenzaldehyde
3,5-二羟基苯甲醛
CAS Number
26153-38-8
EC Number
247-479-4
MDL Number
MFCD00016611
Beilstein Number
1930147
PubChem SID
24862890
24863374
160977046
PubChem CID
94365

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.680836  H Acceptors
H Donor LogD (pH = 5.5) 1.0783331 
LogD (pH = 7.4) 1.0565574  Log P 1.0786176 
Molar Refractivity 36.6038 cm3 Polarizability 13.462885 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153-158 °C expand Show data source
153-158 °C(lit.) expand Show data source
153-158°C expand Show data source
158-161°C expand Show data source
159-160°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT, AIR SENSITIVE 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
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
26-37 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(HO)2C6H3CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 368113 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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