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480439-39-2 molecular structure
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1-fluoro-2-(2-isocyanatoethyl)benzene

ChemBase ID: 152928
Molecular Formular: C9H8FNO
Molecular Mass: 165.1643232
Monoisotopic Mass: 165.0589921
SMILES and InChIs

SMILES:
c1ccc(c(c1)CCN=C=O)F
Canonical SMILES:
O=C=NCCc1ccccc1F
InChI:
InChI=1S/C9H8FNO/c10-9-4-2-1-3-8(9)5-6-11-7-12/h1-4H,5-6H2
InChIKey:
CWAAEUQHLYIEBC-UHFFFAOYSA-N

Cite this record

CBID:152928 http://www.chembase.cn/molecule-152928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluoro-2-(2-isocyanatoethyl)benzene
IUPAC Traditional name
1-fluoro-2-(2-isocyanatoethyl)benzene
Synonyms
2-Fluorophenethyl isocyanate
2-氟苯乙基异氰酸酯
CAS Number
480439-39-2
MDL Number
MFCD04039911
PubChem SID
24874758
162247070
PubChem CID
4588683

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
571814 external link Add to cart Please log in.
Data Source Data ID
PubChem 4588683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1132166  LogD (pH = 7.4) 2.1132166 
Log P 2.1132166  Molar Refractivity 42.9222 cm3
Polarizability 15.963787 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
212-213 °C(lit.) expand Show data source
Density
1.152 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5030(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38-42 expand Show data source
Safety Statements
23-26-36 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
Purity
97% expand Show data source
Linear Formula
FC6H4CH2CH2NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 571814 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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