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1020717-99-0 molecular structure
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4-bromo-5-fluoro-2-nitrobenzoic acid

ChemBase ID: 67265
Molecular Formular: C7H3BrFNO4
Molecular Mass: 264.0054232
Monoisotopic Mass: 262.9229478
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(c(c1)F)Br)[N+](=O)[O-])O
Canonical SMILES:
OC(=O)c1cc(F)c(cc1[N+](=O)[O-])Br
InChI:
InChI=1S/C7H3BrFNO4/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9/h1-2H,(H,11,12)
InChIKey:
JZVCMOJSPCGLTC-UHFFFAOYSA-N

Cite this record

CBID:67265 http://www.chembase.cn/molecule-67265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-5-fluoro-2-nitrobenzoic acid
IUPAC Traditional name
4-bromo-5-fluoro-2-nitrobenzoic acid
Synonyms
4-Bromo-5-fluoro-2-nitrobenzoic acid
4-Bromo-5-fluoro-2-nitrobenzoic acid
4-溴-5-氟-2-硝基苯甲酸
CAS Number
1020717-99-0
MDL Number
MFCD08702773
PubChem SID
162033001
PubChem CID
29919248

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2433878  H Acceptors
H Donor LogD (pH = 5.5) -0.9726136 
LogD (pH = 7.4) -1.0461768  Log P 2.4822674 
Molar Refractivity 47.4739 cm3 Polarizability 17.688545 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
Purity
95+% expand Show data source
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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