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824-46-4 molecular structure
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2-methoxybenzene-1,4-diol

ChemBase ID: 92346
Molecular Formular: C7H8O3
Molecular Mass: 140.13662
Monoisotopic Mass: 140.04734412
SMILES and InChIs

SMILES:
O(c1c(ccc(c1)O)O)C
Canonical SMILES:
COc1cc(O)ccc1O
InChI:
InChI=1S/C7H8O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4,8-9H,1H3
InChIKey:
LAQYHRQFABOIFD-UHFFFAOYSA-N

Cite this record

CBID:92346 http://www.chembase.cn/molecule-92346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxybenzene-1,4-diol
IUPAC Traditional name
1,4-benzenediol, 2-methoxy-
Synonyms
2-Methoxybenzene-1,4-diol
2,5-Dihydroxyanisol
2-Methoxyhydroquinone
2,5-Dihydroxyanisole
2,5-Dihydroxy-1-methoxybenzene
2-Methoxyhydroquinone
2-Methoxybenzene-1,4-diol
2,5-Dihydroxyanisole
二甲氧基对苯二酚
2-甲氧基氢醌
2-甲氧基对苯二酚
CAS Number
824-46-4
EC Number
212-530-1
MDL Number
MFCD00013971
Beilstein Number
2045285
PubChem SID
162079044
24850606
PubChem CID
69988

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.839258  H Acceptors
H Donor LogD (pH = 5.5) 1.2084241 
LogD (pH = 7.4) 1.2068763  Log P 1.2084439 
Molar Refractivity 36.483 cm3 Polarizability 14.077281 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-91°C expand Show data source
87-91°C expand Show data source
88-91 °C(lit.) expand Show data source
Storage Warning
Irritant 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
26-37 expand Show data source
TSCA Listed
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
97% expand Show data source
98% expand Show data source
Linear Formula
(CH3O)C6H3(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 176893 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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