Home > Compound List > Compound details
13771-71-6 molecular structure
click picture or here to close

(5-chloro-1-benzothiophen-2-yl)methanol

ChemBase ID: 51465
Molecular Formular: C9H7ClOS
Molecular Mass: 198.66928
Monoisotopic Mass: 197.99061352
SMILES and InChIs

SMILES:
s1c(cc2c1ccc(c2)Cl)CO
Canonical SMILES:
OCc1cc2c(s1)ccc(c2)Cl
InChI:
InChI=1S/C9H7ClOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4,11H,5H2
InChIKey:
FCOZSABHIQGAHY-UHFFFAOYSA-N

Cite this record

CBID:51465 http://www.chembase.cn/molecule-51465.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-chloro-1-benzothiophen-2-yl)methanol
IUPAC Traditional name
(5-chloro-1-benzothiophen-2-yl)methanol
Synonyms
(5-Chloro-1-benzothiophen-2-yl)methanol
CAS Number
13771-71-6
MDL Number
MFCD12032278
PubChem SID
162056228
PubChem CID
23340421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23340421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.367636  H Acceptors
H Donor LogD (pH = 5.5) 2.818405 
LogD (pH = 7.4) 2.818405  Log P 2.818405 
Molar Refractivity 50.8029 cm3 Polarizability 20.811348 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
123 - 125 °C expand Show data source
123-125°C expand Show data source
Storage Warning
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle