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25779-13-9 molecular structure
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(1S)-1-phenylethane-1,2-diol

ChemBase ID: 86885
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
OC[C@H](c1ccccc1)O
Canonical SMILES:
OC[C@H](c1ccccc1)O
InChI:
InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1
InChIKey:
PWMWNFMRSKOCEY-MRVPVSSYSA-N

Cite this record

CBID:86885 http://www.chembase.cn/molecule-86885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-phenylethane-1,2-diol
IUPAC Traditional name
(1S)-1-phenylethane-1,2-diol
Synonyms
(-)-Styrene glycol
(R)-(-)-Phenylethylene glycol
(1R)-(-)-1-Phenylethane-1,2-diol
(+)-Styrene glycol
(S)-(+)-Phenylethylene glycol
(S)-(+)-1-Phenyl-1,2-ethanediol
(S)-(+)-Styrene glycol
(S)-(+)-Phenyl-1,2-ethanediol
(S)-Phenylethane-1,2-diol
(S)-Phenylethylene Glycol
(S)-(+)-1-Phenyl-1,2-ethanediol
(S)-1-Phenyl-2-hydroxyethanol
(S)-Styrene Glycol
(S)-(+)-1-phenylethane-1,2-diol
(+)-苯乙二醇
(S)-(+)-苯乙二醇
(S)-(+)-1-苯基-1,2-乙二醇
(S)-(+)-苯基-1,2-乙二醇
CAS Number
25779-13-9
16355-00-3
MDL Number
MFCD00066256
MFCD00064262
Beilstein Number
3196197
PubChem SID
24858237
162074001
PubChem CID
643312

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.6545925  H Acceptors
H Donor LogD (pH = 5.5) 0.5755611 
LogD (pH = 7.4) 0.57556087  Log P 0.5755611 
Molar Refractivity 38.8364 cm3 Polarizability 15.2415085 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
64-66°C expand Show data source
64-67 °C expand Show data source
64-67 °C(lit.) expand Show data source
64-67°C expand Show data source
Boiling Point
272-274°C expand Show data source
272-274°C expand Show data source
Flash Point
160 °C expand Show data source
320 °F expand Show data source
Optical Rotation
[α]/D +69±4°, c = 1 in chloroform expand Show data source
[α]18/D +66°, c = 1 in chloroform expand Show data source
+39 (c=3 in ethanol) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
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
≥98.0% (sum of enantiomers, HPLC) expand Show data source
97% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOCH2CH(C6H5)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 302155 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Toronto Research Chemicals - S687820 external link
Extremely valuable and versatile alcohol used as a chiral building block in organic synthesis, used in the preparation of chiral 2-amino-1-phenylethanols as pharmaceutical intermediates.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bagnoli, L., et al.: Chem. Eur. J., 17, 993 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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