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13659-23-9 molecular structure
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2-bromo-5-chlorophenol

ChemBase ID: 68558
Molecular Formular: C6H4BrClO
Molecular Mass: 207.45236
Monoisotopic Mass: 205.91340443
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Cl)Br)O
Canonical SMILES:
Clc1ccc(c(c1)O)Br
InChI:
InChI=1S/C6H4BrClO/c7-5-2-1-4(8)3-6(5)9/h1-3,9H
InChIKey:
FMRKYXVZQWHGDA-UHFFFAOYSA-N

Cite this record

CBID:68558 http://www.chembase.cn/molecule-68558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-chlorophenol
IUPAC Traditional name
2-bromo-5-chlorophenol
Synonyms
2-Bromo-5-chlorophenol
CAS Number
13659-23-9
MDL Number
MFCD00142870
PubChem SID
162034289
PubChem CID
13284272

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.418467  H Acceptors
H Donor LogD (pH = 5.5) 3.0373068 
LogD (pH = 7.4) 2.7535412  Log P 3.0424778 
Molar Refractivity 40.4665 cm3 Polarizability 15.77707 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
63-65°C expand Show data source
Storage Warning
Harmful/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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