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6265-55-0 molecular structure
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4-(1,3-benzothiazol-2-yl)phenol

ChemBase ID: 243794
Molecular Formular: C13H9NOS
Molecular Mass: 227.28166
Monoisotopic Mass: 227.04048491
SMILES and InChIs

SMILES:
c1(nc2c(s1)cccc2)c1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)c1nc2c(s1)cccc2
InChI:
InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H
InChIKey:
ODMDLCWSMSFWCW-UHFFFAOYSA-N

Cite this record

CBID:243794 http://www.chembase.cn/molecule-243794.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,3-benzothiazol-2-yl)phenol
IUPAC Traditional name
4-(1,3-benzothiazol-2-yl)phenol
Synonyms
4-(1,3-benzothiazol-2-yl)phenol
CAS Number
6265-55-0
MDL Number
MFCD01707773
PubChem SID
164299704
PubChem CID
5351155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11910 external link Add to cart Please log in.
Data Source Data ID
PubChem 5351155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.2413225  H Acceptors
H Donor LogD (pH = 5.5) 3.8344345 
LogD (pH = 7.4) 3.8285017  Log P 3.8346767 
Molar Refractivity 74.2112 cm3 Polarizability 26.539633 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
226 - 228°C expand Show data source
Hydrophobicity(logP)
3.717 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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