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145691-59-4 molecular structure
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(3,5-dibromophenyl)methanol

ChemBase ID: 295713
Molecular Formular: C7H6Br2O
Molecular Mass: 265.92994
Monoisotopic Mass: 263.87853881
SMILES and InChIs

SMILES:
c1c(cc(cc1Br)Br)CO
Canonical SMILES:
OCc1cc(Br)cc(c1)Br
InChI:
InChI=1S/C7H6Br2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
InChIKey:
ZQNSHKZQTZSNTB-UHFFFAOYSA-N

Cite this record

CBID:295713 http://www.chembase.cn/molecule-295713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,5-dibromophenyl)methanol
IUPAC Traditional name
(3,5-dibromophenyl)methanol
Synonyms
3,5-Dibromobenzyl alcohol
3,5-二溴苯甲醇
CAS Number
145691-59-4
MDL Number
MFCD01632143
PubChem SID
180681244
PubChem CID
7009423

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 7009423 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.834884  H Acceptors
H Donor LogD (pH = 5.5) 2.7434013 
LogD (pH = 7.4) 2.7434013  Log P 2.7434013 
Molar Refractivity 48.1195 cm3 Polarizability 18.680836 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-108°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 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
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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