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20294-50-2 molecular structure
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4-bromo-2-methyl-6-nitrophenol

ChemBase ID: 234984
Molecular Formular: C7H6BrNO3
Molecular Mass: 232.03144
Monoisotopic Mass: 230.95310506
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(c(cc(c1)Br)C)O
Canonical SMILES:
Brc1cc(C)c(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C7H6BrNO3/c1-4-2-5(8)3-6(7(4)10)9(11)12/h2-3,10H,1H3
InChIKey:
KWNYDIOUTKEIFL-UHFFFAOYSA-N

Cite this record

CBID:234984 http://www.chembase.cn/molecule-234984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-methyl-6-nitrophenol
IUPAC Traditional name
4-bromo-2-methyl-6-nitrophenol
Synonyms
4-bromo-2-methyl-6-nitrophenol
CAS Number
20294-50-2
MDL Number
MFCD09835004
PubChem SID
164290894
PubChem CID
21507492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21507492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.6162677  H Acceptors
H Donor LogD (pH = 5.5) 2.8601048 
LogD (pH = 7.4) 2.064046  Log P 2.8918388 
Molar Refractivity 47.0234 cm3 Polarizability 17.62825 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
89 - 91°C expand Show data source
Hydrophobicity(logP)
3.27 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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