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27948-39-6 molecular structure
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(1S)-1-(thiophen-2-yl)ethan-1-ol

ChemBase ID: 156458
Molecular Formular: C6H8OS
Molecular Mass: 128.19212
Monoisotopic Mass: 128.02958588
SMILES and InChIs

SMILES:
C[C@@H](c1cccs1)O
Canonical SMILES:
C[C@@H](c1cccs1)O
InChI:
InChI=1S/C6H8OS/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3/t5-/m0/s1
InChIKey:
WUNFIVTVJXZDDJ-YFKPBYRVSA-N

Cite this record

CBID:156458 http://www.chembase.cn/molecule-156458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(thiophen-2-yl)ethan-1-ol
IUPAC Traditional name
(1S)-1-(thiophen-2-yl)ethanol
Synonyms
(1S)-1-(thiophen-2-yl)ethan-1-ol
(1S)-α-Methyl-2-thiophenemethanol
(1S)-1-(2-Thienyl)ethanol
(1S)-α-甲基-2-噻吩甲醇
(1S)-1-(2-噻吩基)乙醇
CAS Number
27948-39-6
MDL Number
MFCD06797335
PubChem SID
162250596
24845073
PubChem CID
10887923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10887923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.349968  H Acceptors
H Donor LogD (pH = 5.5) 1.5353525 
LogD (pH = 7.4) 1.5353523  Log P 1.5353525 
Molar Refractivity 34.1826 cm3 Polarizability 13.285776 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D -26±1.5°, c = 1 in chloroform expand Show data source
Hydrophobicity(logP)
1.059 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
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% expand Show data source
95% expand Show data source
Optical Purity
enantiomeric ratio: ≥99:1 (S:R) expand Show data source
Empirical Formula (Hill Notation)
C6H8OS expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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