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14290-86-9 molecular structure
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(2E)-3-(4-fluorophenyl)prop-2-enoic acid

ChemBase ID: 8500
Molecular Formular: C9H7FO2
Molecular Mass: 166.1490832
Monoisotopic Mass: 166.04300768
SMILES and InChIs

SMILES:
c1c(ccc(c1)F)/C=C/C(=O)O
Canonical SMILES:
OC(=O)/C=C/c1ccc(cc1)F
InChI:
InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
InChIKey:
ISMMYAZSUSYVQG-ZZXKWVIFSA-N

Cite this record

CBID:8500 http://www.chembase.cn/molecule-8500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(4-fluorophenyl)prop-2-enoic acid
3-(4-fluorophenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(4-fluorophenyl)prop-2-enoic acid
3-(4-fluorophenyl)prop-2-enoic acid
Synonyms
(2E)-3-(4-fluorophenyl)acrylic acid
4-Fluorocinnamic acid
4-Fluorocinnamic acid
4-Fluorocinnamic acid 99%
3-(4-Fluorophenyl)acrylic acid
(2E)-3-(4-fluorophenyl)prop-2-enoic acid
4-氟肉桂酸
对氟肉桂酸
CAS Number
14290-86-9
459-32-5
14290-66-5
EC Number
207-288-9
MDL Number
MFCD00004395
Beilstein Number
2613441
PubChem SID
24853352
160971807
PubChem CID
1530234

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8168879  H Acceptors
H Donor LogD (pH = 5.5) 0.5929019 
LogD (pH = 7.4) -0.97575736  Log P 2.278788 
Molar Refractivity 43.2763 cm3 Polarizability 15.891748 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
208-210°C expand Show data source
208-210°C expand Show data source
209-210 °C(lit.) expand Show data source
209-210°C expand Show data source
Hydrophobicity(logP)
2.382 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Linear Formula
FC6H4CH=CHCO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 222720 external link
Packaging
25 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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