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13781-67-4 molecular structure
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2-(thiophen-3-yl)ethan-1-ol

ChemBase ID: 77084
Molecular Formular: C6H8OS
Molecular Mass: 128.19212
Monoisotopic Mass: 128.02958588
SMILES and InChIs

SMILES:
OCCc1cscc1
Canonical SMILES:
OCCc1cscc1
InChI:
InChI=1S/C6H8OS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2
InChIKey:
YYPNNBPPDFTQFX-UHFFFAOYSA-N

Cite this record

CBID:77084 http://www.chembase.cn/molecule-77084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(thiophen-3-yl)ethan-1-ol
IUPAC Traditional name
2-(thiophen-3-yl)ethanol
Synonyms
2-(Thien-3-yl)ethan-1-ol
3-(2-Hydroxyethyl)thiophene
2-(3-Thienyl)ethanol
3-(2-Hydroxyethyl)thiophene
3-Thiopheneethanol
2-(thiophen-3-yl)ethan-1-ol
2-(Thiophen-3-yl)ethanol
2-(3-噻吩基)乙醇
3-(2-羟乙基)噻吩
3-噻吩基乙醇
3-噻吩乙醇
CAS Number
13781-67-4
EC Number
237-434-7
MDL Number
MFCD00009766
Beilstein Number
107080
PubChem SID
24853712
162041958
PubChem CID
83731

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.800439  H Acceptors
H Donor LogD (pH = 5.5) 1.2749993 
LogD (pH = 7.4) 1.2749993  Log P 1.2749993 
Molar Refractivity 34.7347 cm3 Polarizability 13.205688 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)
Melting Point
162 - 164°C expand Show data source
Boiling Point
110-111 °C/14 mmHg(lit.) expand Show data source
110-111°C/14mm expand Show data source
Flash Point
197.6 °F expand Show data source
92 °C expand Show data source
92°C(197°F) expand Show data source
Density
1.144 g/mL at 25 °C(lit.) expand Show data source
1.159 expand Show data source
Refractive Index
1.5530 expand Show data source
n20/D 1.552(lit.) expand Show data source
Hydrophobicity(logP)
0.979 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C6H8OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 228796 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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