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58349-01-2 molecular structure
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4-bromo-2-chloro-6-nitrophenol

ChemBase ID: 803948
Molecular Formular: C6H3BrClNO3
Molecular Mass: 252.44992
Monoisotopic Mass: 250.89848264
SMILES and InChIs

SMILES:
c1(c(cc(cc1[N+](=O)[O-])Br)Cl)O
Canonical SMILES:
Brc1cc(Cl)c(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C6H3BrClNO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
InChIKey:
SCQYUKGOAZBRQL-UHFFFAOYSA-N

Cite this record

CBID:803948 http://www.chembase.cn/molecule-803948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-chloro-6-nitrophenol
IUPAC Traditional name
4-bromo-2-chloro-6-nitrophenol
Synonyms
4-BROMO-2-CHLORO-6-NITROPHENOL
CAS Number
58349-01-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20709 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20709 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.839263  H Acceptors
H Donor LogD (pH = 5.5) 2.2564197 
LogD (pH = 7.4) 1.1050857  Log P 2.982462 
Molar Refractivity 46.787 cm3 Polarizability 17.94033 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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