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1003-31-2 molecular structure
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thiophene-2-carbonitrile

ChemBase ID: 8746
Molecular Formular: C5H3NS
Molecular Mass: 109.14902
Monoisotopic Mass: 108.9986201
SMILES and InChIs

SMILES:
c1cc(sc1)C#N
Canonical SMILES:
N#Cc1cccs1
InChI:
InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H
InChIKey:
CUPOOAWTRIURFT-UHFFFAOYSA-N

Cite this record

CBID:8746 http://www.chembase.cn/molecule-8746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thiophene-2-carbonitrile
IUPAC Traditional name
2-cyanothiophene
Synonyms
Thiophene-2-carbonitrile
2-Thiophenecarbonitrile
Thiophene-2-carbonitrile
2-Thiophenecarbonitrile
2-Thiophenenitrile
2-Cyanothiophene
Thiophene-2-carbonitrile
2-氰基噻吩
噻吩-2-甲腈
2-噻吩甲腈
噻吩-2-氰
CAS Number
1003-31-2
EC Number
213-706-0
MDL Number
MFCD00005416
Beilstein Number
107035
PubChem SID
160972053
24849436
PubChem CID
66087

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7422234  LogD (pH = 7.4) 1.7422234 
Log P 1.7422234  Molar Refractivity 28.6695 cm3
Polarizability 10.835027 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
191-193°C expand Show data source
191-193°C expand Show data source
192 °C(lit.) expand Show data source
Flash Point
127.4 °F expand Show data source
53 °C expand Show data source
53°C expand Show data source
81°C(178°F) expand Show data source
Density
1.171 expand Show data source
1.172 expand Show data source
1.172 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5630 expand Show data source
1.5650 expand Show data source
n20/D 1.563(lit.) expand Show data source
Storage Warning
Flammable/Harmful/Keep Cold expand Show data source
IRRITANT, IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN3276 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
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-22-37/38-41 expand Show data source
20/21/22-36/38 expand Show data source
Safety Statements
26-39 expand Show data source
9-26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H315-H318-H335 expand Show data source
H301-H312-H332-H315-H319-H227 expand Show data source
GHS Precautionary statements
P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
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
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H3NS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 154385 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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