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5653-67-8 molecular structure
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(2,3-dimethoxyphenyl)methanol

ChemBase ID: 107250
Molecular Formular: C9H12O3
Molecular Mass: 168.18978
Monoisotopic Mass: 168.07864424
SMILES and InChIs

SMILES:
COc1c(OC)c(CO)ccc1
Canonical SMILES:
OCc1cccc(c1OC)OC
InChI:
InChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H3
InChIKey:
CRLBBOBKCLYCJK-UHFFFAOYSA-N

Cite this record

CBID:107250 http://www.chembase.cn/molecule-107250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3-dimethoxyphenyl)methanol
IUPAC Traditional name
(2,3-dimethoxyphenyl)methanol
Synonyms
2,3-DIMETHOXYBENZYL ALCOHOL
(2,3-dimethoxyphenyl)methanol
2,3-Dimethoxybenzyl alcohol
2,3-二甲氧基苯甲醇
CAS Number
5653-67-8
EC Number
227-099-5
MDL Number
MFCD00004612
PubChem SID
162093013
24847715
PubChem CID
79738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.645324  H Acceptors
H Donor LogD (pH = 5.5) 0.89055353 
LogD (pH = 7.4) 0.8905535  Log P 0.89055353 
Molar Refractivity 45.8003 cm3 Polarizability 17.82556 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-51 °C(lit.) expand Show data source
Boiling Point
138-142 °C/10 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3O)2C6H3CH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203048 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 126314 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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