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886851-34-9 molecular structure
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3-(thiophen-3-yl)benzoyl chloride

ChemBase ID: 101298
Molecular Formular: C11H7ClOS
Molecular Mass: 222.69068
Monoisotopic Mass: 221.99061352
SMILES and InChIs

SMILES:
c1(c2cc(C(=O)Cl)ccc2)cscc1
Canonical SMILES:
ClC(=O)c1cccc(c1)c1cscc1
InChI:
InChI=1S/C11H7ClOS/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-7H
InChIKey:
DWIHFQLHAQZZSL-UHFFFAOYSA-N

Cite this record

CBID:101298 http://www.chembase.cn/molecule-101298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(thiophen-3-yl)benzoyl chloride
IUPAC Traditional name
3-(thiophen-3-yl)benzoyl chloride
Synonyms
3-thien-3-ylbenzoyl chloride
CAS Number
886851-34-9
MDL Number
MFCD08435891
PubChem SID
162087923
PubChem CID
18525824

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 18525824 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5918257  LogD (pH = 7.4) 3.5918257 
Log P 3.5918257  Molar Refractivity 59.4147 cm3
Polarizability 23.661293 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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