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16096-32-5 molecular structure
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4-methyl-1H-indole

ChemBase ID: 15090
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

SMILES:
c1c[nH]c2c1c(ccc2)C
Canonical SMILES:
Cc1cccc2c1cc[nH]2
InChI:
InChI=1S/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3
InChIKey:
PZOUSPYUWWUPPK-UHFFFAOYSA-N

Cite this record

CBID:15090 http://www.chembase.cn/molecule-15090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1H-indole
IUPAC Traditional name
4-methylindole
Synonyms
4-Methylindole
4-methyl-1H-indole
4-Methyl-1H-indole 97+%
CAS Number
16096-32-5
EC Number
240-262-5
MDL Number
MFCD00005668
PubChem SID
160978397
PubChem CID
85282

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.840416  H Acceptors
H Donor LogD (pH = 5.5) 2.5854292 
LogD (pH = 7.4) 2.5854292  Log P 2.5854292 
Molar Refractivity 42.1857 cm3 Polarizability 17.42589 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
5°C expand Show data source
Boiling Point
267°C expand Show data source
Flash Point
>112°C expand Show data source
Density
1.06 expand Show data source
1.062 expand Show data source
Refractive Index
1.606 expand Show data source
1.6060 expand Show data source
Hydrophobicity(logP)
2.631 expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
IRRITANT, LIGHT SENSITIVE expand Show data source
Irritant/Light Sensitive/Store under Argon/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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