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141106-52-7 molecular structure
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2,4-difluoro-1-isothiocyanatobenzene

ChemBase ID: 95090
Molecular Formular: C7H3F2NS
Molecular Mass: 171.1672264
Monoisotopic Mass: 170.99542654
SMILES and InChIs

SMILES:
Fc1cc(c(cc1)N=C=S)F
Canonical SMILES:
S=C=Nc1ccc(cc1F)F
InChI:
InChI=1S/C7H3F2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKey:
ABGGPKIFVAIRGU-UHFFFAOYSA-N

Cite this record

CBID:95090 http://www.chembase.cn/molecule-95090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-difluoro-1-isothiocyanatobenzene
IUPAC Traditional name
2,4-difluoro-1-isothiocyanatobenzene
Synonyms
2,4-Difluoro-1-isothiocyanatobenzene
2,4-Difluorophenyl isothiocyanate 97%
2,4-Difluorophenyl isothiocyanate
2,4-difluoro-1-isothiocyanatobenzene
2,4-Difluorophenyl isothiocyanate
2,4-二氟异硫氰酸苯酯
CAS Number
141106-52-7
EC Number
000-000-0
MDL Number
MFCD00041044
Beilstein Number
6919744
PubChem SID
24871059
162081740
PubChem CID
518879

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2804747  LogD (pH = 7.4) 3.280475 
Log P 3.280475  Molar Refractivity 43.5537 cm3
Polarizability 15.404113 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)
Boiling Point
46-48 °C/0.5 mmHg(lit.) expand Show data source
98-99°C/30mm expand Show data source
99°C/30mm expand Show data source
Flash Point
199.4 °F expand Show data source
92°C expand Show data source
92°C(197°F) expand Show data source
93 °C expand Show data source
Density
1.349 expand Show data source
1.349 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.595 expand Show data source
1.5950 expand Show data source
n20/D 1.598(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Toxic/Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2922 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
36/37/38 expand Show data source
Safety Statements
23-26-36 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
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A 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
96% expand Show data source
98% expand Show data source
Linear Formula
F2C6H3NCS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 474835 external link
Packaging
2 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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