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1570-95-2 molecular structure
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2-phenylpropane-1,3-diol

ChemBase ID: 152848
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
c1ccc(cc1)C(CO)CO
Canonical SMILES:
OCC(c1ccccc1)CO
InChI:
InChI=1S/C9H12O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKey:
BPBDZXFJDMJLIB-UHFFFAOYSA-N

Cite this record

CBID:152848 http://www.chembase.cn/molecule-152848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylpropane-1,3-diol
IUPAC Traditional name
2-phenylpropane-1,3-diol
Synonyms
2-Phenylpropane-1,3-diol
2-Phenyl-1,3-propanediol
2-phenyl-1,3-propane diol
2-苯基-1,3-丙二醇
CAS Number
1570-95-2
EC Number
411-810-2
MDL Number
MFCD00236056
PubChem SID
162246991
24879813
PubChem CID
254178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 254178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.01059  H Acceptors
H Donor LogD (pH = 5.5) 0.4644082 
LogD (pH = 7.4) 0.4644082  Log P 0.4644082 
Molar Refractivity 43.9304 cm3 Polarizability 17.008108 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
53-56 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
HOCH2CH(C6H5)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 559296 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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