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1049728-62-2 molecular structure
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4-(2-methylpropyl)pyridine hydrochloride

ChemBase ID: 140872
Molecular Formular: C9H14ClN
Molecular Mass: 171.66716
Monoisotopic Mass: 171.08147713
SMILES and InChIs

SMILES:
CC(C)Cc1ccncc1.Cl
Canonical SMILES:
CC(Cc1ccncc1)C.Cl
InChI:
InChI=1S/C9H13N.ClH/c1-8(2)7-9-3-5-10-6-4-9;/h3-6,8H,7H2,1-2H3;1H
InChIKey:
KMABXTSPDGNDIA-UHFFFAOYSA-N

Cite this record

CBID:140872 http://www.chembase.cn/molecule-140872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methylpropyl)pyridine hydrochloride
IUPAC Traditional name
4-(2-methylpropyl)pyridine hydrochloride
Synonyms
4-Isobutylpyridine hydrochloride
4-异丁基吡啶 盐酸盐
CAS Number
1049728-62-2
MDL Number
MFCD08705276
PubChem SID
24885384
162235110
PubChem CID
16218318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
677612 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.099542  LogD (pH = 7.4) 2.4375 
Log P 2.445151  Molar Refractivity 42.6929 cm3
Polarizability 16.74667 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171-177 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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
Purity
95% expand Show data source
Linear Formula
C4H9C5H4N · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 677612 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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