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622-08-2 molecular structure
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2-(benzyloxy)ethan-1-ol

ChemBase ID: 149914
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
c1ccc(cc1)COCCO
Canonical SMILES:
OCCOCc1ccccc1
InChI:
InChI=1S/C9H12O2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey:
CUZKCNWZBXLAJX-UHFFFAOYSA-N

Cite this record

CBID:149914 http://www.chembase.cn/molecule-149914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzyloxy)ethan-1-ol
IUPAC Traditional name
2-(benzyloxy)ethanol
Synonyms
Ethylene glycol monobenzyl ether
2-(Benzyloxy)ethanol
2-(Benzyloxy)ethanol
2-(benzyloxy)ethan-1-ol
乙二醇单苄醚
2-苄氧基乙醇
CAS Number
622-08-2
EC Number
210-719-3
MDL Number
MFCD00002868
Beilstein Number
2043566
PubChem SID
24855245
162244076
PubChem CID
12141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.120475  H Acceptors
H Donor LogD (pH = 5.5) 1.1589205 
LogD (pH = 7.4) 1.1589205  Log P 1.1589205 
Molar Refractivity 43.9174 cm3 Polarizability 17.157286 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
265 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.071 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.521(lit.) expand Show data source
Hydrophobicity(logP)
1.221 expand Show data source
RTECS
KJ7550000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
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
26-36 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
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Linear Formula
C6H5CH2OCH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 252867 external link
Application
Used in a base-free iridium-catalyzed direct alkylation of active methylene compounds with alcohols.1
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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