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93951-93-0 molecular structure
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2-(2H3)methyl(2H4)pyridine

ChemBase ID: 137368
Molecular Formular: C6H7N
Molecular Mass: 93.12648
Monoisotopic Mass: 93.05784923
SMILES and InChIs

SMILES:
c1ccnc(c1)C
Canonical SMILES:
Cc1ccccn1
InChI:
InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
InChIKey:
BSKHPKMHTQYZBB-UHFFFAOYSA-N

Cite this record

CBID:137368 http://www.chembase.cn/molecule-137368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H3)methyl(2H4)pyridine
IUPAC Traditional name
2-(2H3)methyl(2H4)pyridine
Synonyms
α-Picoline-d7
2-Methylpyridine-d7
2-Picoline-d7
α-皮考林-d7
2-甲基吡啶-d7
2-皮考林-d7
CAS Number
93951-93-0
MDL Number
MFCD00075532
PubChem SID
162231631
24862957
PubChem CID
16212372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
369322 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4331002  LogD (pH = 7.4) 0.8762756 
Log P 0.8869436  Molar Refractivity 28.4926 cm3
Polarizability 11.312528 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)
Flash Point
26 °C expand Show data source
78.8 °F expand Show data source
Density
1.026 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.498(lit.) expand Show data source
Mass Shift
M+7 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2313 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-20/21/22-36/37 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H312-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
RID/ADR
UN 2313 3/PG 3 expand Show data source
Isotopic Purity
97 atom % D expand Show data source
Empirical Formula (Hill Notation)
C6D7N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 369322 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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