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306936-10-7 molecular structure
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2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl chloride

ChemBase ID: 91913
Molecular Formular: C12H8ClNO2S
Molecular Mass: 265.71542
Monoisotopic Mass: 264.99642718
SMILES and InChIs

SMILES:
n1c(c2ccc3c(c2)CCO3)scc1C(=O)Cl
Canonical SMILES:
ClC(=O)c1csc(n1)c1ccc2c(c1)CCO2
InChI:
InChI=1S/C12H8ClNO2S/c13-11(15)9-6-17-12(14-9)8-1-2-10-7(5-8)3-4-16-10/h1-2,5-6H,3-4H2
InChIKey:
FRELABMUDPYWKB-UHFFFAOYSA-N

Cite this record

CBID:91913 http://www.chembase.cn/molecule-91913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl chloride
IUPAC Traditional name
2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl chloride
Synonyms
2-(2,3-Dihydrobenzo[b]furan-5-yl)thiazole-4-carbonyl chloride 95%
CAS Number
306936-10-7
MDL Number
MFCD01571246
PubChem SID
162078611
PubChem CID
2798551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2798551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1157868  LogD (pH = 7.4) 3.115789 
Log P 3.115789  Molar Refractivity 76.8835 cm3
Polarizability 25.74233 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
125-128°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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