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1640-39-7 molecular structure
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2,3,3-trimethyl-3H-indole

ChemBase ID: 69978
Molecular Formular: C11H13N
Molecular Mass: 159.22762
Monoisotopic Mass: 159.10479942
SMILES and InChIs

SMILES:
N1=C(C(c2ccccc12)(C)C)C
Canonical SMILES:
CC1=Nc2c(C1(C)C)cccc2
InChI:
InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3
InChIKey:
FLHJIAFUWHPJRT-UHFFFAOYSA-N

Cite this record

CBID:69978 http://www.chembase.cn/molecule-69978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,3-trimethyl-3H-indole
IUPAC Traditional name
2,3,3-trimethylindole
Synonyms
2,3,3-Trimethyl-3H-indole
2,3,3-Trimethyl Indolenine
2,3,3-Trimethylindolenine
2,3,3-trimethyl-3H-indole
2,3,3-Trimethylindolenine
2,3,3-三甲基-3H-吲哚
2,3,3-三甲基假吲哚
2,3,3-三甲基吲哚
CAS Number
1640-39-7
EC Number
216-685-6
MDL Number
MFCD00005724
Beilstein Number
119740
PubChem SID
24900469
162035703
PubChem CID
15427

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0929217  LogD (pH = 7.4) 3.226131 
Log P 3.228133  Molar Refractivity 52.6798 cm3
Polarizability 19.54943 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
6-8°C expand Show data source
Boiling Point
228-229 °C/744 mmHg(lit.) expand Show data source
228-229°C expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
93°C(199°F) expand Show data source
Density
0.992 expand Show data source
0.992 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5500 expand Show data source
n20/D 1.549(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 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
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H13N expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208633 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - T76805 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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