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1455-18-1 molecular structure
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3-methyl-1-benzothiophene

ChemBase ID: 10006
Molecular Formular: C9H8S
Molecular Mass: 148.22482
Monoisotopic Mass: 148.03467126
SMILES and InChIs

SMILES:
c1(C)c2c(sc1)cccc2
Canonical SMILES:
Cc1csc2c1cccc2
InChI:
InChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKey:
SEBRPHZZSLCDRQ-UHFFFAOYSA-N

Cite this record

CBID:10006 http://www.chembase.cn/molecule-10006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-benzothiophene
IUPAC Traditional name
3-methyl-1-benzothiophene
Synonyms
3-Methylbenzothiophene
3-Methylbenzo[b]thiophene
3-Methylthianaphthene
3-Methylbenzo[b]thiophene
3-Methylbenzo[b]thiophene 98%
3-甲基苯并噻吩
3-甲基苯并[b]噻吩
CAS Number
1455-18-1
EC Number
215-934-6
MDL Number
MFCD00040243
Beilstein Number
111282
PubChem SID
160973313
24882951
PubChem CID
73817

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 18.313225 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
-40°C expand Show data source
Boiling Point
72-74 °C/2 mmHg(lit.) expand Show data source
72-74°C/2mm expand Show data source
72-74°C/2mm expand Show data source
Flash Point
104 °C expand Show data source
104°C(219°F) expand Show data source
219.2 °F expand Show data source
Density
1.106 g/mL at 25 °C(lit.) expand Show data source
1.13 expand Show data source
Refractive Index
1.6240 expand Show data source
n20/D 1.6240(lit.) expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H8S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638587 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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