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325-89-3 molecular structure
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3-amino-3-(4-fluorophenyl)propanoic acid

ChemBase ID: 11812
Molecular Formular: C9H10FNO2
Molecular Mass: 183.1796032
Monoisotopic Mass: 183.06955679
SMILES and InChIs

SMILES:
C(C(=O)O)C(c1ccc(cc1)F)N
Canonical SMILES:
NC(c1ccc(cc1)F)CC(=O)O
InChI:
InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKey:
CPGFMWPQXUXQRX-UHFFFAOYSA-N

Cite this record

CBID:11812 http://www.chembase.cn/molecule-11812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(4-fluorophenyl)propanoic acid
IUPAC Traditional name
3-amino-3-(4-fluorophenyl)propanoic acid
Synonyms
3-Amino-3-(4-fluorophenyl)propanoic acid
3-Amino-3-(4-fluorophenyl)propionic acid
3-Amino-3-(4-fluorophenyl)propionic acid
3-氨基-3-(4-氟苯基)丙酸
CAS Number
325-89-3
151911-23-8
MDL Number
MFCD00181811
Beilstein Number
3258498
PubChem SID
24880542
160975119
PubChem CID
579885

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.427227  H Acceptors
H Donor LogD (pH = 5.5) -1.2490903 
LogD (pH = 7.4) -1.2477425  Log P -1.2467963 
Molar Refractivity 45.202 cm3 Polarizability 17.599709 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
214°C dec. expand Show data source
223 - 225 °C expand Show data source
223°C expand Show data source
223-225°C expand Show data source
224-228 °C (dec.)(lit.) 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
96% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
FC6H4CH(NH2)CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 573418 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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