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38985-64-7 molecular structure
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1-fluoro-2-isothiocyanatobenzene

ChemBase ID: 96354
Molecular Formular: C7H4FNS
Molecular Mass: 153.1767632
Monoisotopic Mass: 153.00484835
SMILES and InChIs

SMILES:
N(=C=S)c1ccccc1F
Canonical SMILES:
S=C=Nc1ccccc1F
InChI:
InChI=1S/C7H4FNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey:
OAGDRIUTLPDSMJ-UHFFFAOYSA-N

Cite this record

CBID:96354 http://www.chembase.cn/molecule-96354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluoro-2-isothiocyanatobenzene
IUPAC Traditional name
1-fluoro-2-isothiocyanatobenzene
Synonyms
o-FLUORO PHENYL ISOTHIOCYANATE
2-Fluorophenyl isothiocyanate
2-fluorophenyl isothiocyanate
2-氟苯基 硫代异氰酸酯
异硫氰酸(2-氟苯)酯
CAS Number
38985-64-7
EC Number
254-237-1
MDL Number
MFCD00004800
Beilstein Number
4176581
PubChem SID
24855319
162083003
PubChem CID
97520

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1377728  LogD (pH = 7.4) 3.137773 
Log P 3.137773  Molar Refractivity 43.3373 cm3
Polarizability 15.674073 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
24-26°C expand Show data source
Boiling Point
103-104°C/12mm expand Show data source
103-104°C/12mm expand Show data source
Flash Point
206.6 °F expand Show data source
97 °C expand Show data source
97°C(206°F) expand Show data source
Density
1.248 expand Show data source
1.248 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6254 expand Show data source
n20/D 1.6254(lit.) expand Show data source
Storage Warning
Irritant/Toxic expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
1760 expand Show data source
UN2922 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
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
34-36/37 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
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
H314-H335 expand Show data source
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1760 8/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
FC6H4NCS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05221970 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 253693 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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