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5227-71-4 molecular structure
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3,3-dimethyl-2-methylidene-1-phenyl-2,3-dihydro-1H-indole

ChemBase ID: 139505
Molecular Formular: C17H17N
Molecular Mass: 235.32358
Monoisotopic Mass: 235.13609955
SMILES and InChIs

SMILES:
CC1(c2ccccc2N(C1=C)c1ccccc1)C
Canonical SMILES:
C=C1N(c2ccccc2)c2c(C1(C)C)cccc2
InChI:
InChI=1S/C17H17N/c1-13-17(2,3)15-11-7-8-12-16(15)18(13)14-9-5-4-6-10-14/h4-12H,1H2,2-3H3
InChIKey:
USVYORQGMLXJTN-UHFFFAOYSA-N

Cite this record

CBID:139505 http://www.chembase.cn/molecule-139505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-dimethyl-2-methylidene-1-phenyl-2,3-dihydro-1H-indole
IUPAC Traditional name
3,3-dimethyl-2-methylidene-1-phenylindole
Synonyms
Phenyl Fischer Base
3,3-Dimethyl-2-methylene-1-phenylindoline
CAS Number
5227-71-4
MDL Number
MFCD00438714
PubChem SID
24879258
162233753
PubChem CID
78895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
552291 external link Add to cart Please log in.
Data Source Data ID
PubChem 78895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6399155  LogD (pH = 7.4) 4.6399155 
Log P 4.6399155  Molar Refractivity 76.3829 cm3
Polarizability 29.384735 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
169-170 °C(lit.) expand Show data source
Density
1.034 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.6100(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C17H17N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 552291 external link
Application
Used in the preparation of photochromic spiropyrans by reaction with substituted salicylaldehydes.
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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