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71095-20-0 molecular structure
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2-amino-1-(2-bromophenyl)ethan-1-ol

ChemBase ID: 180289
Molecular Formular: C8H10BrNO
Molecular Mass: 216.0751
Monoisotopic Mass: 214.99457595
SMILES and InChIs

SMILES:
c1(c(Br)cccc1)C(O)CN
Canonical SMILES:
NCC(c1ccccc1Br)O
InChI:
InChI=1S/C8H10BrNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H,5,10H2
InChIKey:
LNRDJBNFUFLKON-UHFFFAOYSA-N

Cite this record

CBID:180289 http://www.chembase.cn/molecule-180289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-(2-bromophenyl)ethan-1-ol
IUPAC Traditional name
2-amino-1-(2-bromophenyl)ethanol
Synonyms
2-Amino-1-(2-bromophenyl)ethanol
CAS Number
71095-20-0
MDL Number
MFCD08544088
PubChem SID
164236199
PubChem CID
12474014

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12474014 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.959958  H Acceptors
H Donor LogD (pH = 5.5) -1.6848414 
LogD (pH = 7.4) -0.42246076  Log P 1.2374319 
Molar Refractivity 48.1167 cm3 Polarizability 18.93421 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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