Home > Compound List > Compound details
132740-44-4 molecular structure
click picture or here to close

1-fluoro-2-(isocyanatomethyl)benzene

ChemBase ID: 146632
Molecular Formular: C8H6FNO
Molecular Mass: 151.1377432
Monoisotopic Mass: 151.04334204
SMILES and InChIs

SMILES:
c1ccc(c(c1)CN=C=O)F
Canonical SMILES:
O=C=NCc1ccccc1F
InChI:
InChI=1S/C8H6FNO/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2
InChIKey:
UKESSRSRKDVNBC-UHFFFAOYSA-N

Cite this record

CBID:146632 http://www.chembase.cn/molecule-146632.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluoro-2-(isocyanatomethyl)benzene
IUPAC Traditional name
1-fluoro-2-(isocyanatomethyl)benzene
Synonyms
2-Fluorobenzyl isocyanate
2-对氟异氰酸酯
CAS Number
132740-44-4
MDL Number
MFCD02093691
PubChem SID
24873891
162240826
PubChem CID
643498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
516546 external link Add to cart Please log in.
Data Source Data ID
PubChem 643498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8245555  LogD (pH = 7.4) 1.8245555 
Log P 1.8245555  Molar Refractivity 38.1672 cm3
Polarizability 14.205779 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
202 °C(lit.) expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
Density
1.18 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.505(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2206 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 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 2206 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Linear Formula
FC6H4CH2NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 516546 external link
Packaging
1 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