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20039-91-2 molecular structure
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2-bromo-4-methyl-6-nitrophenol

ChemBase ID: 6960
Molecular Formular: C7H6BrNO3
Molecular Mass: 232.03144
Monoisotopic Mass: 230.95310506
SMILES and InChIs

SMILES:
c1c(c(c(cc1C)[N+](=O)[O-])O)Br
Canonical SMILES:
Cc1cc(Br)c(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C7H6BrNO3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3
InChIKey:
ABMPSIRCVCUHLO-UHFFFAOYSA-N

Cite this record

CBID:6960 http://www.chembase.cn/molecule-6960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-methyl-6-nitrophenol
IUPAC Traditional name
2-bromo-4-methyl-6-nitrophenol
Synonyms
2-Bromo-4-methyl-6-nitrophenol
CAS Number
20039-91-2
MDL Number
MFCD00060536
PubChem SID
160970267
PubChem CID
29918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 29918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.5166574  H Acceptors
H Donor LogD (pH = 5.5) 2.6031868 
LogD (pH = 7.4) 1.2480785  Log P 2.8918388 
Molar Refractivity 48.0276 cm3 Polarizability 17.633743 Å3
Polar Surface Area 66.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68°C expand Show data source
84 - 86°C expand Show data source
Hydrophobicity(logP)
3.04 expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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