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45438-73-1 molecular structure
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2-(bromomethyl)thiophene

ChemBase ID: 294911
Molecular Formular: C5H5BrS
Molecular Mass: 177.0622
Monoisotopic Mass: 175.92953316
SMILES and InChIs

SMILES:
BrCc1cccs1
Canonical SMILES:
BrCc1cccs1
InChI:
InChI=1S/C5H5BrS/c6-4-5-2-1-3-7-5/h1-3H,4H2
InChIKey:
QZOBOLDDGXPTBP-UHFFFAOYSA-N

Cite this record

CBID:294911 http://www.chembase.cn/molecule-294911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromomethyl)thiophene
IUPAC Traditional name
2-(bromomethyl)thiophene
Synonyms
2-(Bromomethyl)thiophene
CAS Number
45438-73-1
MDL Number
MFCD08669495
PubChem SID
180680442
PubChem CID
11829978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD153945 Please log in.
Data Source Data ID
PubChem 11829978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6588645  LogD (pH = 7.4) 2.6588645 
Log P 2.6588645  Molar Refractivity 35.7983 cm3
Polarizability 13.636401 Å3 Polar Surface Area 0.0 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

INTERNET

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