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612-14-6 molecular structure
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[2-(hydroxymethyl)phenyl]methanol

ChemBase ID: 88138
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
OCc1ccccc1CO
Canonical SMILES:
OCc1ccccc1CO
InChI:
InChI=1S/C8H10O2/c9-5-7-3-1-2-4-8(7)6-10/h1-4,9-10H,5-6H2
InChIKey:
XMUZQOKACOLCSS-UHFFFAOYSA-N

Cite this record

CBID:88138 http://www.chembase.cn/molecule-88138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(hydroxymethyl)phenyl]methanol
IUPAC Traditional name
1,2-benzenedimethanol
Synonyms
1,2-Bis(hydroxymethyl)benzene
o-Xylene-α,α′-diol
1,2-Benzenedimethanol
Benzene-1,2-diyldimethanol
o-Xylene-alpha,alpha'-diol
Phthalyl alcohol
1,2-Bis(hydroxymethyl)benzene 98%
1,2-双(羟基甲基)苯
邻二甲苯-α,α′-二醇
邻苯二甲醇
1,2-苯二甲醇
邻苯二甲醇
CAS Number
612-14-6
EC Number
210-293-9
MDL Number
MFCD00004626
Beilstein Number
508775
PubChem SID
162075170
24847532
24851134
PubChem CID
69153

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.62035  H Acceptors
H Donor LogD (pH = 5.5) 0.43854627 
LogD (pH = 7.4) 0.43854624  Log P 0.43854627 
Molar Refractivity 39.6898 cm3 Polarizability 15.235643 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-64°C expand Show data source
61-64 °C expand Show data source
63-65 °C(lit.) expand Show data source
63-65°C 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
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H4(CH2OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 184829 external link
Packaging
1, 10 g in glass bottle
Sigma Aldrich - 12570 external link
Other Notes
Reagent for the protection of carbonyl compounds as 7-membered acetals1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • The 7-membered cyclic orthoformates, formed with triethyl or trimethyl orthoformate, are superior reagents for the protection of carbonyl groups as their 2,4-benzodioxepine derivatives. These can be readily cleaved in high yield by Pd-catalyzed hydrogenolysis: Tetrahedron Lett., 30, 4165 (1989); J. Am. Chem. Soc., 116, 558 (1994).
  • • Has also been employed for the protection of boronic acids, by reaction in THF in the presence of a dehydrating agent, e.g. Na2SO4. These derivatives can be readily cleaved by hydrogenolysis or hydrolysis: Tetrahedron Lett., 37, 6705 (1996).
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PATENTS

PATENTS

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INTERNET

INTERNET

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