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4217-66-7 molecular structure
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2-phenylpropane-1,2-diol

ChemBase ID: 148331
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
CC(CO)(c1ccccc1)O
Canonical SMILES:
OCC(c1ccccc1)(O)C
InChI:
InChI=1S/C9H12O2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6,10-11H,7H2,1H3
InChIKey:
LNCZPZFNQQFXPT-UHFFFAOYSA-N

Cite this record

CBID:148331 http://www.chembase.cn/molecule-148331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylpropane-1,2-diol
IUPAC Traditional name
2-phenylpropane-1,2-diol
Synonyms
2-Phenyl-1,2-propanediol
2-苯基-1,2-丙二醇
CAS Number
4217-66-7
EC Number
224-154-5
MDL Number
MFCD00004453
PubChem SID
162242507
24852799
PubChem CID
97867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
213764 external link Add to cart Please log in.
Data Source Data ID
PubChem 97867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.487397  H Acceptors
H Donor LogD (pH = 5.5) 0.85613775 
LogD (pH = 7.4) 0.8561374  Log P 0.85613775 
Molar Refractivity 43.4746 cm3 Polarizability 17.082981 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
44-45 °C(lit.) expand Show data source
Boiling Point
160-162 °C/26 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F 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
CH3C(C6H5)(OH)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 213764 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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