Home > Compound List > Compound details
404-72-8 molecular structure
click picture or here to close

1-fluoro-3-isothiocyanatobenzene

ChemBase ID: 93735
Molecular Formular: C7H4FNS
Molecular Mass: 153.1767632
Monoisotopic Mass: 153.00484835
SMILES and InChIs

SMILES:
N(=C=S)c1cc(ccc1)F
Canonical SMILES:
S=C=Nc1cccc(c1)F
InChI:
InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey:
HDBACITVPQEAGG-UHFFFAOYSA-N

Cite this record

CBID:93735 http://www.chembase.cn/molecule-93735.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluoro-3-isothiocyanatobenzene
IUPAC Traditional name
1-fluoro-3-isothiocyanatobenzene
Synonyms
3-Fluorophenyl isothiocyanate
3-Fluorophenyl isothiocyanate
异硫氰酸(3-氟苯)酯
3-氟苯硫代异氰酸酯
CAS Number
404-72-8
EC Number
206-967-7
MDL Number
MFCD00004804
Beilstein Number
2081172
PubChem SID
162080401
24894768
PubChem CID
9834

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9834 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.137772  LogD (pH = 7.4) 3.137773 
Log P 3.137773  Molar Refractivity 43.3373 cm3
Polarizability 15.672962 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
227 °C(lit.) expand Show data source
227°C expand Show data source
227°C expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
85°C expand Show data source
85°C(185°F) expand Show data source
Density
1.27 expand Show data source
1.27 g/mL at 25 °C(lit.) expand Show data source
1.270 expand Show data source
Refractive Index
1.62 expand Show data source
1.6200 expand Show data source
n20/D 1.62(lit.) expand Show data source
Storage Warning
Corrosive/Toxic/Harmful/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source
Moisture Sensitive expand Show data source
RTECS
NX8750000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
3265 expand Show data source
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
2 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
20/21/22-34-36/37 expand Show data source
Safety Statements
26-27-36/37/39-45 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
H302-H312-H314-H332-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-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 3265 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97+% expand Show data source
99% expand Show data source
Linear Formula
FC6H4NCS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F14351 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle