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643-93-6 molecular structure
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1-methyl-3-phenylbenzene

ChemBase ID: 80153
Molecular Formular: C13H12
Molecular Mass: 168.23438
Monoisotopic Mass: 168.09390038
SMILES and InChIs

SMILES:
Cc1cccc(c1)c1ccccc1
Canonical SMILES:
Cc1cccc(c1)c1ccccc1
InChI:
InChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3
InChIKey:
NPDIDUXTRAITDE-UHFFFAOYSA-N

Cite this record

CBID:80153 http://www.chembase.cn/molecule-80153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-phenylbenzene
IUPAC Traditional name
3-methylbiphenyl
Synonyms
3-Methylbiphenyl
3-Phenyltoluene
3-Phenyltoluene
3-Methylbiphenyl
3-Methylbiphenyl
3-甲基联苯
3-苯基甲苯
3-甲基联苯
CAS Number
643-93-6
EC Number
211-404-3
MDL Number
MFCD00008533
Beilstein Number
2039658
PubChem SID
162067273
24898433
PubChem CID
12564

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1338925  LogD (pH = 7.4) 4.1338925 
Log P 4.1338925  Molar Refractivity 56.2354 cm3
Polarizability 23.294224 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
4-5 °C(lit.) expand Show data source
4-5°C expand Show data source
4-5°C expand Show data source
Boiling Point
272 °C(lit.) expand Show data source
272°C expand Show data source
272°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.014 expand Show data source
1.018 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6020 expand Show data source
n20/D 1.602(lit.) expand Show data source
Storage Warning
Irritant 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 expand Show data source
Purity
95% expand Show data source
Linear Formula
C6H5C6H4CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P36401 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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