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861106-91-4 molecular structure
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(2-bromo-6-nitrophenyl)methanol

ChemBase ID: 65805
Molecular Formular: C7H6BrNO3
Molecular Mass: 232.03144
Monoisotopic Mass: 230.95310506
SMILES and InChIs

SMILES:
c1ccc(c(c1Br)CO)[N+](=O)[O-]
Canonical SMILES:
OCc1c(Br)cccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6BrNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-3,10H,4H2
InChIKey:
QLLXWADSIGOEQZ-UHFFFAOYSA-N

Cite this record

CBID:65805 http://www.chembase.cn/molecule-65805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-bromo-6-nitrophenyl)methanol
IUPAC Traditional name
(2-bromo-6-nitrophenyl)methanol
Synonyms
2-Bromo-6-nitrophenylmethanol
(2-Bromo-6-nitrophenyl)methanol
CAS Number
861106-91-4
MDL Number
MFCD11036298
PubChem SID
162031544
PubChem CID
18444469

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18444469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.039501  H Acceptors
H Donor LogD (pH = 5.5) 1.9146329 
LogD (pH = 7.4) 1.9146328  Log P 1.9146329 
Molar Refractivity 46.8172 cm3 Polarizability 17.700447 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
332°C expand Show data source
Density
1.767 expand Show data source
Refractive Index
1.633 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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