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5411-56-3 molecular structure
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1-(2-bromophenyl)ethan-1-ol

ChemBase ID: 79172
Molecular Formular: C8H9BrO
Molecular Mass: 201.06046
Monoisotopic Mass: 199.98367691
SMILES and InChIs

SMILES:
Brc1c(cccc1)C(C)O
Canonical SMILES:
CC(c1ccccc1Br)O
InChI:
InChI=1S/C8H9BrO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3
InChIKey:
DZLZSFZSPIUINR-UHFFFAOYSA-N

Cite this record

CBID:79172 http://www.chembase.cn/molecule-79172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromophenyl)ethan-1-ol
IUPAC Traditional name
1-(2-bromophenyl)ethanol
Synonyms
1-(2-Bromophenyl)ethan-1-ol
2-Bromo-alpha-methylbenzyl alcohol
CAS Number
5411-56-3
MDL Number
MFCD00065001
PubChem SID
162043935
PubChem CID
95455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 95455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.626202  H Acceptors
H Donor LogD (pH = 5.5) 2.3912237 
LogD (pH = 7.4) 2.3912237  Log P 2.3912237 
Molar Refractivity 44.9155 cm3 Polarizability 17.407875 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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