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622-04-8 molecular structure
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(2-hydroxy-3-phenoxypropoxy)benzene

ChemBase ID: 123291
Molecular Formular: C15H16O3
Molecular Mass: 244.28574
Monoisotopic Mass: 244.10994437
SMILES and InChIs

SMILES:
O(CC(COc1ccccc1)O)c1ccccc1
Canonical SMILES:
OC(COc1ccccc1)COc1ccccc1
InChI:
InChI=1S/C15H16O3/c16-13(11-17-14-7-3-1-4-8-14)12-18-15-9-5-2-6-10-15/h1-10,13,16H,11-12H2
InChIKey:
NKCVHIPHZCIEFC-UHFFFAOYSA-N

Cite this record

CBID:123291 http://www.chembase.cn/molecule-123291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-hydroxy-3-phenoxypropoxy)benzene
IUPAC Traditional name
2-propanol, 1,3-diphenoxy-
Synonyms
1,3-diphenoxypropan-2-ol
1,3-Diphenoxy-2-propanol
1,3-联苯氧基-2-丙醇
CAS Number
622-04-8
EC Number
210-718-8
MDL Number
MFCD00091115
PubChem SID
162217644
PubChem CID
12140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.642465  H Acceptors
H Donor LogD (pH = 5.5) 2.8292892 
LogD (pH = 7.4) 2.829289  Log P 2.8292892 
Molar Refractivity 69.0359 cm3 Polarizability 27.421461 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
80-84°C expand Show data source
RTECS
UB4100000 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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