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195609-18-8 molecular structure
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2-(2-fluoro-5-nitrophenyl)acetic acid

ChemBase ID: 22433
Molecular Formular: C8H6FNO4
Molecular Mass: 199.1359432
Monoisotopic Mass: 199.0280859
SMILES and InChIs

SMILES:
C(=O)(Cc1c(ccc(c1)[N+](=O)[O-])F)O
Canonical SMILES:
OC(=O)Cc1cc(ccc1F)[N+](=O)[O-]
InChI:
InChI=1S/C8H6FNO4/c9-7-2-1-6(10(13)14)3-5(7)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey:
IDWINSICBKJFBK-UHFFFAOYSA-N

Cite this record

CBID:22433 http://www.chembase.cn/molecule-22433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-fluoro-5-nitrophenyl)acetic acid
IUPAC Traditional name
(2-fluoro-5-nitrophenyl)acetic acid
Synonyms
2-Fluoro-5-nitrophenylacetic acid
CAS Number
195609-18-8
MDL Number
MFCD04091773
PubChem SID
160985740
PubChem CID
849359

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9456758  H Acceptors
H Donor LogD (pH = 5.5) -0.818142 
LogD (pH = 7.4) -1.7870154  Log P 1.6936803 
Molar Refractivity 43.9025 cm3 Polarizability 16.322779 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149-150°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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