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451-46-7 molecular structure
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ethyl 4-fluorobenzoate

ChemBase ID: 8605
Molecular Formular: C9H9FO2
Molecular Mass: 168.1649632
Monoisotopic Mass: 168.05865775
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)OCC)F
Canonical SMILES:
CCOC(=O)c1ccc(cc1)F
InChI:
InChI=1S/C9H9FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKey:
UMPRJGKLMUDRHL-UHFFFAOYSA-N

Cite this record

CBID:8605 http://www.chembase.cn/molecule-8605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-fluorobenzoate
IUPAC Traditional name
ethyl 4-fluorobenzoate
Synonyms
Ethyl 4-fluorobenzoate
4-Fluorobenzoic acid ethyl ester
Ethyl 4-fluorobenzoate 98%
Ethyl 4-fluorobenzoate
ETHYL p-FLUOROBENZOATE
4-氟苯甲酸乙酯
CAS Number
451-46-7
EC Number
207-194-8
MDL Number
MFCD00000351
Beilstein Number
1866794
Merck Index
144171
PubChem SID
160971912
24846584
24870326
PubChem CID
67976

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4762328  LogD (pH = 7.4) 2.4762328 
Log P 2.4762328  Molar Refractivity 43.0483 cm3
Polarizability 16.286827 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
25-27°C expand Show data source
25-27°C expand Show data source
Boiling Point
209-210°C expand Show data source
209-210°C expand Show data source
210 °C(lit.) expand Show data source
210°C expand Show data source
Flash Point
177.8 °F expand Show data source
81 °C expand Show data source
81°C expand Show data source
81°C(177°F) expand Show data source
Density
1.146 expand Show data source
1.146 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.486 expand Show data source
1.487 expand Show data source
1.4870 expand Show data source
n20/D 1.486 expand Show data source
n20/D 1.486(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
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
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥99.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
FC6H4CO2C2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215847 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 102644 external link
Packaging
25, 100 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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