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92013-11-1 molecular structure
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2-propyl-1H-indene

ChemBase ID: 139167
Molecular Formular: C12H14
Molecular Mass: 158.23956
Monoisotopic Mass: 158.10955045
SMILES and InChIs

SMILES:
CCCC1=Cc2ccccc2C1
Canonical SMILES:
CCCC1=Cc2c(C1)cccc2
InChI:
InChI=1S/C12H14/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h3-4,6-8H,2,5,9H2,1H3
InChIKey:
DOUIKRLGKLTCJI-UHFFFAOYSA-N

Cite this record

CBID:139167 http://www.chembase.cn/molecule-139167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-propyl-1H-indene
IUPAC Traditional name
2-propyl-1H-indene
Synonyms
2-Propyl-1H-indene
2-丙基-1H-茚
CAS Number
92013-11-1
MDL Number
MFCD01321240
PubChem SID
162233415
24870010
PubChem CID
4140854

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
462802 external link Add to cart Please log in.
Data Source Data ID
PubChem 4140854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.186647  H Acceptors
H Donor LogD (pH = 5.5) 3.8342083 
LogD (pH = 7.4) 3.8342083  Log P 3.8342083 
Molar Refractivity 53.5398 cm3 Polarizability 20.57661 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)
Boiling Point
78 °C/0.5 mmHg(lit.) expand Show data source
Flash Point
104 °C expand Show data source
219.2 °F expand Show data source
Density
0.95 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.551(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H14 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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