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30038-31-4 molecular structure
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(2,4,5-trimethoxyphenyl)methanol

ChemBase ID: 58923
Molecular Formular: C10H14O4
Molecular Mass: 198.21576
Monoisotopic Mass: 198.08920893
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)CO)OC)OC)OC
Canonical SMILES:
COc1cc(OC)c(cc1CO)OC
InChI:
InChI=1S/C10H14O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-5,11H,6H2,1-3H3
InChIKey:
XJNCXXBIDXLPMG-UHFFFAOYSA-N

Cite this record

CBID:58923 http://www.chembase.cn/molecule-58923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4,5-trimethoxyphenyl)methanol
IUPAC Traditional name
(2,4,5-trimethoxyphenyl)methanol
Synonyms
(2,4,5-Trimethoxyphenyl)methanol
2,4,5-Trimethoxybenzyl alcohol
2,4,5-三甲氧基苯甲醇
CAS Number
30038-31-4
MDL Number
MFCD00021966
PubChem SID
162063686
24851439
PubChem CID
854488

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 854488 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.633765  H Acceptors
H Donor LogD (pH = 5.5) 0.73288226 
LogD (pH = 7.4) 0.7328822  Log P 0.73288226 
Molar Refractivity 52.2635 cm3 Polarizability 20.36254 Å3
Polar Surface Area 47.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-72 °C(lit.) expand Show data source
Storage Warning
IRRITANT 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
TSCA Listed
false 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
Linear Formula
(CH3O)3C6H2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 190489 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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