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112-72-1 molecular structure
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6-methylpyridine-2-carbaldehyde

ChemBase ID: 15079
Molecular Formular: C7H7NO
Molecular Mass: 121.13658
Monoisotopic Mass: 121.05276385
SMILES and InChIs

SMILES:
c1c(nc(cc1)C=O)C
Canonical SMILES:
O=Cc1cccc(n1)C
InChI:
InChI=1S/C7H7NO/c1-6-3-2-4-7(5-9)8-6/h2-5H,1H3
InChIKey:
AHISYUZBWDSPQL-UHFFFAOYSA-N

Cite this record

CBID:15079 http://www.chembase.cn/molecule-15079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylpyridine-2-carbaldehyde
IUPAC Traditional name
6-methylpyridine-2-carbaldehyde
Synonyms
2-Picoline-6-carboxaldehyde
6-Methylpyridine-2-carboxaldehyde
6-Methyl-2-pyridinecarboxaldehyde
6-Methylpicolinaldehyde
2-Formyl-6-methylpyridine
6-Methylpyridine-2-carboxaldehyde
6-甲基吡啶-2-甲醛
6-甲基吡啶-2-甲醛
6-甲基-2-吡啶醛
CAS Number
112-72-1
1122-72-1
EC Number
214-359-8
MDL Number
MFCD00006291
Beilstein Number
107476
PubChem SID
24897189
160978386
PubChem CID
70737

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2507986  LogD (pH = 7.4) 1.273689 
Log P 1.273989  Molar Refractivity 34.6914 cm3
Polarizability 13.092362 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
29-33°C expand Show data source
31-33 °C(lit.) expand Show data source
31-33°C expand Show data source
Boiling Point
105-108°C/12mm expand Show data source
Flash Point
154.4 °F expand Show data source
68 °C expand Show data source
68°C expand Show data source
68°C(155°F) expand Show data source
Refractive Index
1.527 expand Show data source
1.5270 expand Show data source
n20/D 1.527(lit.) expand Show data source
Storage Warning
IRRITANT, LIGHT SENSITIVE, KEEP COLD expand Show data source
Irritant/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
26-36 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
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H7NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M78208 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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