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1123-98-4 molecular structure
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2-fluoro-1,3-benzothiazole

ChemBase ID: 7965
Molecular Formular: C7H4FNS
Molecular Mass: 153.1767632
Monoisotopic Mass: 153.00484835
SMILES and InChIs

SMILES:
c1ccc2c(c1)nc(s2)F
Canonical SMILES:
Fc1nc2c(s1)cccc2
InChI:
InChI=1S/C7H4FNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChIKey:
QVWCHVAUHZEAAT-UHFFFAOYSA-N

Cite this record

CBID:7965 http://www.chembase.cn/molecule-7965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-1,3-benzothiazole
IUPAC Traditional name
2-fluoro-1,3-benzothiazole
Synonyms
2-Fluorobenzothiazole
2-Fluorobenzothiazole 99%
2-Fluorobenzothiazole
2-氟苯并噻唑
CAS Number
1123-98-4
EC Number
214-384-4
MDL Number
MFCD00047254
Beilstein Number
971503
PubChem SID
24879304
160971272
PubChem CID
70753

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7398968  LogD (pH = 7.4) 2.7398968 
Log P 2.7398968  Molar Refractivity 37.5196 cm3
Polarizability 15.2964 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
211-212 °C(lit.) expand Show data source
97-98°C/16mm expand Show data source
97-98°C/16mm expand Show data source
Flash Point
197.6 °F expand Show data source
92 °C expand Show data source
Density
1.323 g/mL at 25 °C(lit.) expand Show data source
1.33 expand Show data source
1.330 expand Show data source
Refractive Index
1.583 expand Show data source
1.5830 expand Show data source
n20/D 1.585(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2810 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280H-P305+P351+P338-P309-P310 expand Show data source
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
97% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C7H4FNS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 553085 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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