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459-31-4 molecular structure
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3-(4-fluorophenyl)propanoic acid

ChemBase ID: 9686
Molecular Formular: C9H9FO2
Molecular Mass: 168.1649632
Monoisotopic Mass: 168.05865775
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCC(=O)O)F
Canonical SMILES:
OC(=O)CCc1ccc(cc1)F
InChI:
InChI=1S/C9H9FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey:
ZMKXWDPUXLPHCA-UHFFFAOYSA-N

Cite this record

CBID:9686 http://www.chembase.cn/molecule-9686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorophenyl)propanoic acid
IUPAC Traditional name
3-(4-fluorophenyl)propanoic acid
Synonyms
3-(4-Fluorophenyl)propionic acid
3-(4-Fluorophenyl)propionic acid
3-(4-Fluorophenyl)propionic acid
3-(4-Fluorophenyl)propanoic acid 97%
3-(4-fluorophenyl)propanoic acid
3-(4-氟苯基)丙酸
CAS Number
459-31-4
EC Number
000-000-0
MDL Number
MFCD00060327
Beilstein Number
1869084
PubChem SID
160972993
24879871
PubChem CID
136302

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.022789  H Acceptors
H Donor LogD (pH = 5.5) 0.7106499 
LogD (pH = 7.4) -0.94758826  Log P 2.1982646 
Molar Refractivity 42.183 cm3 Polarizability 16.07337 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
85 - 87°C expand Show data source
86-91 °C(lit.) expand Show data source
87-88°C expand Show data source
88-92°C expand Show data source
92-94°C expand Show data source
Hydrophobicity(logP)
2.046 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
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
97% expand Show data source
98% expand Show data source
Linear Formula
FC6H4CH2CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 560502 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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