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13735-13-2 molecular structure
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6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-one

ChemBase ID: 262896
Molecular Formular: C9H7BrOS
Molecular Mass: 243.12028
Monoisotopic Mass: 241.94009784
SMILES and InChIs

SMILES:
c12C(=O)CCSc1ccc(c2)Br
Canonical SMILES:
Brc1ccc2c(c1)C(=O)CCS2
InChI:
InChI=1S/C9H7BrOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKey:
SBNPYDJTVGRDAA-UHFFFAOYSA-N

Cite this record

CBID:262896 http://www.chembase.cn/molecule-262896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-one
IUPAC Traditional name
6-bromo-2,3-dihydro-1-benzothiopyran-4-one
Synonyms
6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-one
6-Bromothiochroman-4-one
6-溴硫代苯并二氢吡喃-4-酮 95%
CAS Number
13735-13-2
MDL Number
MFCD05664869
PubChem SID
164318806
PubChem CID
13953736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13953736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.32184  H Acceptors
H Donor LogD (pH = 5.5) 2.7624269 
LogD (pH = 7.4) 2.7624269  Log P 2.7624269 
Molar Refractivity 55.032 cm3 Polarizability 21.021555 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
49 - 51°C expand Show data source
66-69°C expand Show data source
Hydrophobicity(logP)
3.102 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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