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71637-34-8 molecular structure
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thiophen-3-ylmethanol

ChemBase ID: 68916
Molecular Formular: C5H6OS
Molecular Mass: 114.16554
Monoisotopic Mass: 114.01393581
SMILES and InChIs

SMILES:
C(O)c1cscc1
Canonical SMILES:
OCc1cscc1
InChI:
InChI=1S/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
InChIKey:
BOWIFWCBNWWZOG-UHFFFAOYSA-N

Cite this record

CBID:68916 http://www.chembase.cn/molecule-68916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thiophen-3-ylmethanol
(thiophen-3-yl)methanol
IUPAC Traditional name
thiophen-3-ylmethanol
Synonyms
(Thien-3-yl)methanol
3-(Hydroxymethyl)thiophene 98+%
3-Thiophenemethanol
Thiophen-3-ylmethanol
3-(Hydroxymethyl)thiophene
3-Thienylmethanol
3-Thienylmethanol
3-噻吩甲醇
噻吩-3-甲醇
CAS Number
71637-34-8
EC Number
275-741-8
MDL Number
MFCD00014534
Beilstein Number
106460
PubChem SID
24859892
162034646
PubChem CID
123570

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.6615095  H Acceptors
H Donor LogD (pH = 5.5) 0.986338 
LogD (pH = 7.4) 0.98633796  Log P 0.986338 
Molar Refractivity 29.9797 cm3 Polarizability 11.448727 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)
Boiling Point
86-88 °C/10 mmHg(lit.) expand Show data source
86-88°C/10mm expand Show data source
86-88°C/10mm expand Show data source
Flash Point
101 °C expand Show data source
101°C expand Show data source
110°C(230°F) expand Show data source
213.8 °F expand Show data source
Density
1.210 expand Show data source
1.211 expand Show data source
1.211 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5650 expand Show data source
n20/D 1.564(lit.) expand Show data source
Hydrophobicity(logP)
0.75 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Air Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H6OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 332399 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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