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2174-64-3 molecular structure
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5-methoxybenzene-1,3-diol

ChemBase ID: 148335
Molecular Formular: C7H8O3
Molecular Mass: 140.13662
Monoisotopic Mass: 140.04734412
SMILES and InChIs

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

Cite this record

CBID:148335 http://www.chembase.cn/molecule-148335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxybenzene-1,3-diol
IUPAC Traditional name
3,5-dihydroxyanisole
Synonyms
3,5-Dihydroxyanisole
Phloroglucinol monomethyl ether
5-Methoxyresorcinol
3,5-二羟基苯甲醚
藤黄酚单甲酯
5-甲氧基间苯二酚
CAS Number
2174-64-3
EC Number
218-532-9
MDL Number
MFCD00002285
Beilstein Number
1423578
PubChem SID
24853905
162242511
PubChem CID
71648

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71648 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.228587  H Acceptors
H Donor LogD (pH = 5.5) 1.2083633 
LogD (pH = 7.4) 1.2020847  Log P 1.2084439 
Molar Refractivity 36.483 cm3 Polarizability 14.07676 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
76-78 °C expand Show data source
78-80 °C(lit.) expand Show data source
83-85 °C (2nd modification) expand Show data source
Boiling Point
188-189 °C/12 mmHg(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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
≥97.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3OC6H3-1,3-(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 232491 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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