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15471-26-8 molecular structure
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[3-(hydroxymethyl)-4-methoxyphenyl]methanol

ChemBase ID: 147884
Molecular Formular: C9H12O3
Molecular Mass: 168.18978
Monoisotopic Mass: 168.07864424
SMILES and InChIs

SMILES:
COc1ccc(cc1CO)CO
Canonical SMILES:
OCc1cc(CO)ccc1OC
InChI:
InChI=1S/C9H12O3/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-4,10-11H,5-6H2,1H3
InChIKey:
KOJGDBGFQJISPU-UHFFFAOYSA-N

Cite this record

CBID:147884 http://www.chembase.cn/molecule-147884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(hydroxymethyl)-4-methoxyphenyl]methanol
IUPAC Traditional name
[3-(hydroxymethyl)-4-methoxyphenyl]methanol
Synonyms
4-Methoxy-1,3-benzenedimethanol
4-甲氧基-1,3-苯二甲醇
CAS Number
15471-26-8
MDL Number
MFCD03093899
PubChem SID
162242065
24877572
PubChem CID
4649128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
528250 external link Add to cart Please log in.
Data Source Data ID
PubChem 4649128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.494142  H Acceptors
H Donor LogD (pH = 5.5) 0.28087503 
LogD (pH = 7.4) 0.28087497  Log P 0.28087503 
Molar Refractivity 46.153 cm3 Polarizability 17.762629 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
101-104 °C(lit.) expand Show data source
MSDS Link
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
97% expand Show data source
Linear Formula
CH3OC6H3(CH2OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 528250 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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