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14315-14-1 molecular structure
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5-methyl-1-benzothiophene

ChemBase ID: 83201
Molecular Formular: C9H8S
Molecular Mass: 148.22482
Monoisotopic Mass: 148.03467126
SMILES and InChIs

SMILES:
s1c2c(cc(cc2)C)cc1
Canonical SMILES:
Cc1ccc2c(c1)ccs2
InChI:
InChI=1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3
InChIKey:
DOHZWDWNQFZIKH-UHFFFAOYSA-N

Cite this record

CBID:83201 http://www.chembase.cn/molecule-83201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1-benzothiophene
IUPAC Traditional name
benzo[B]thiophene, 5-methyl-
Synonyms
5-Methyl-1-benzothiophene
5-Methylbenzo[b]thiophene
5-Methylthianaphthene
5-Methylbenzo[b]thiophene
5-甲基苯[b]噻酚
CAS Number
14315-14-1
EC Number
238-256-2
MDL Number
MFCD00052509
Beilstein Number
109866
PubChem SID
162070320
PubChem CID
84346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 84346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.362692  LogD (pH = 7.4) 3.362692 
Log P 3.362692  Molar Refractivity 44.4393 cm3
Polarizability 18.318628 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
32-36°C expand Show data source
33-37°C expand Show data source
Boiling Point
71-73°C/0.6mm expand Show data source
71-73°C/0.6mm expand Show data source
Density
1.11 expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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