Home > Compound List > Compound details
132740-43-3 molecular structure
click picture or here to close

1-fluoro-4-(isocyanatomethyl)benzene

ChemBase ID: 35912
Molecular Formular: C8H6FNO
Molecular Mass: 151.1377432
Monoisotopic Mass: 151.04334204
SMILES and InChIs

SMILES:
C(=NCc1ccc(F)cc1)=O
Canonical SMILES:
O=C=NCc1ccc(cc1)F
InChI:
InChI=1S/C8H6FNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey:
HHSIWJYERNCLKQ-UHFFFAOYSA-N

Cite this record

CBID:35912 http://www.chembase.cn/molecule-35912.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluoro-4-(isocyanatomethyl)benzene
IUPAC Traditional name
1-fluoro-4-(isocyanatomethyl)benzene
Synonyms
1-Fluoro-4-(isocyanatomethyl)benzene
1-Fluoro-4-(isocyanatomethyl)benzene
4-Fluorobenzyl isocyanate
CAS Number
132740-43-3
MDL Number
MFCD00673062
PubChem SID
160999219
PubChem CID
2733376

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 14.205952 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
211°C expand Show data source
Flash Point
93°C expand Show data source
Density
1.186 expand Show data source
Refractive Index
1.5050 expand Show data source
Partition Coefficient
1.46 expand Show data source
Hydrophobicity(logP)
1.042 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

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