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1031843-62-5 molecular structure
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[4-(thiophen-2-ylmethyl)phenyl]methanol

ChemBase ID: 101522
Molecular Formular: C12H12OS
Molecular Mass: 204.28808
Monoisotopic Mass: 204.060886
SMILES and InChIs

SMILES:
s1c(ccc1)Cc1ccc(cc1)CO
Canonical SMILES:
OCc1ccc(cc1)Cc1cccs1
InChI:
InChI=1S/C12H12OS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7,13H,8-9H2
InChIKey:
MJRUXWBVBNJBPQ-UHFFFAOYSA-N

Cite this record

CBID:101522 http://www.chembase.cn/molecule-101522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(thiophen-2-ylmethyl)phenyl]methanol
IUPAC Traditional name
[4-(thiophen-2-ylmethyl)phenyl]methanol
Synonyms
[4-(thien-2-ylmethyl)phenyl]methanol
CAS Number
1031843-62-5
MDL Number
MFCD11055264
PubChem SID
162087114
PubChem CID
26343646

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 26343646 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.025768  H Acceptors
H Donor LogD (pH = 5.5) 3.2105715 
LogD (pH = 7.4) 3.2105715  Log P 3.2105715 
Molar Refractivity 59.655 cm3 Polarizability 22.787125 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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