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6296-63-5 molecular structure
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4-bromo-2,6-bis(hydroxymethyl)phenol

ChemBase ID: 232174
Molecular Formular: C8H9BrO3
Molecular Mass: 233.05926
Monoisotopic Mass: 231.97350615
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)Br)CO)O)CO
Canonical SMILES:
OCc1cc(Br)cc(c1O)CO
InChI:
InChI=1S/C8H9BrO3/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-2,10-12H,3-4H2
InChIKey:
YODIAPFXESLZGY-UHFFFAOYSA-N

Cite this record

CBID:232174 http://www.chembase.cn/molecule-232174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,6-bis(hydroxymethyl)phenol
IUPAC Traditional name
4-bromo-2,6-bis(hydroxymethyl)phenol
Synonyms
4-Bromo-2,6-bis-hydroxymethyl-phenol
CAS Number
6296-63-5
MDL Number
MFCD01529660
PubChem SID
164288084
PubChem CID
241044

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06353 external link Add to cart Please log in.
Data Source Data ID
PubChem 241044 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.861997  H Acceptors
H Donor LogD (pH = 5.5) 0.90371484 
LogD (pH = 7.4) 0.9022473  Log P 0.9037336 
Molar Refractivity 49.2935 cm3 Polarizability 18.799002 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
164 - 166°C expand Show data source
Hydrophobicity(logP)
0.459 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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