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3507-27-5 molecular structure
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2-chloro-4-methoxy-1,3-benzothiazole

ChemBase ID: 113801
Molecular Formular: C8H6ClNOS
Molecular Mass: 199.65734
Monoisotopic Mass: 198.9858625
SMILES and InChIs

SMILES:
n1c(sc2c1c(OC)ccc2)Cl
Canonical SMILES:
COc1cccc2c1nc(s2)Cl
InChI:
InChI=1S/C8H6ClNOS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3
InChIKey:
MCCTXJVKIFYBJV-UHFFFAOYSA-N

Cite this record

CBID:113801 http://www.chembase.cn/molecule-113801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-methoxy-1,3-benzothiazole
IUPAC Traditional name
2-chloro-4-methoxy-1,3-benzothiazole
Synonyms
2-Chloro-4-methoxy-benzothiazole
CAS Number
3507-27-5
MDL Number
MFCD04448819
PubChem SID
162098809
PubChem CID
2049862

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F1910-0005 external link Add to cart Please log in.
Data Source Data ID
PubChem 2049862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8698144  LogD (pH = 7.4) 2.8698149 
Log P 2.8698149  Molar Refractivity 48.6178 cm3
Polarizability 20.130337 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.867 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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