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1195-14-8 molecular structure
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2-methyl-1-benzothiophene

ChemBase ID: 118807
Molecular Formular: C9H8S
Molecular Mass: 148.22482
Monoisotopic Mass: 148.03467126
SMILES and InChIs

SMILES:
s1c(cc2c1cccc2)C
Canonical SMILES:
Cc1cc2c(s1)cccc2
InChI:
InChI=1S/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3
InChIKey:
BLZKSRBAQDZAIX-UHFFFAOYSA-N

Cite this record

CBID:118807 http://www.chembase.cn/molecule-118807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-benzothiophene
IUPAC Traditional name
2-methylbenzo[b]thiophene
Synonyms
2-methyl-1-benzothiophene
2-Methylbenzo[b]thiophene
2-Methylthianaphthene
2-Methylthianaphthene
2-Methylbenzo[b]thiophene
2-甲基苯并[b]噻吩
2-甲基苯并噻吩
2-甲基苯丙[b]噻吩
CAS Number
1195-14-8
EC Number
214-792-2
MDL Number
MFCD00216250
PubChem SID
162098693
24870412
PubChem CID
70952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4951315  LogD (pH = 7.4) 3.4951315 
Log P 3.4951315  Molar Refractivity 44.4544 cm3
Polarizability 18.315151 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
47-52 °C(lit.) expand Show data source
51-52°C expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Partition Coefficient
2.984 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
97% 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 - 467456 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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