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1086386-16-4 molecular structure
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3-(4-bromo-2-nitrophenyl)propanoic acid

ChemBase ID: 297139
Molecular Formular: C9H8BrNO4
Molecular Mass: 274.06812
Monoisotopic Mass: 272.96366974
SMILES and InChIs

SMILES:
c1cc(c(cc1Br)[N+](=O)[O-])CCC(=O)O
Canonical SMILES:
OC(=O)CCc1ccc(cc1[N+](=O)[O-])Br
InChI:
InChI=1S/C9H8BrNO4/c10-7-3-1-6(2-4-9(12)13)8(5-7)11(14)15/h1,3,5H,2,4H2,(H,12,13)
InChIKey:
ZYCLOPCPLDELLP-UHFFFAOYSA-N

Cite this record

CBID:297139 http://www.chembase.cn/molecule-297139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-bromo-2-nitrophenyl)propanoic acid
IUPAC Traditional name
3-(4-bromo-2-nitrophenyl)propanoic acid
Synonyms
3-(4-Bromo-2-nitrophenyl)propionic acid
CAS Number
1086386-16-4
MDL Number
MFCD11655615
PubChem SID
180682670
PubChem CID
46741414

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 46741414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6051068  H Acceptors
H Donor LogD (pH = 5.5) -0.040547416 
LogD (pH = 7.4) -0.74222237  Log P 2.7642996 
Molar Refractivity 56.9141 cm3 Polarizability 21.326426 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143-147°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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