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100848-70-2 molecular structure
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2-methoxy-4-methylpyridine

ChemBase ID: 87540
Molecular Formular: C7H9NO
Molecular Mass: 123.15246
Monoisotopic Mass: 123.06841391
SMILES and InChIs

SMILES:
n1c(cc(cc1)C)OC
Canonical SMILES:
COc1nccc(c1)C
InChI:
InChI=1S/C7H9NO/c1-6-3-4-8-7(5-6)9-2/h3-5H,1-2H3
InChIKey:
HGRXBKDKSYDWLD-UHFFFAOYSA-N

Cite this record

CBID:87540 http://www.chembase.cn/molecule-87540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-4-methylpyridine
IUPAC Traditional name
2-methoxy-4-methylpyridine
Synonyms
2-Methoxy-4-methylpyridine
2-Methoxy-4-methylpyridine
2-甲氧基-4-甲基吡啶
CAS Number
100848-70-2
MDL Number
MFCD06200799
PubChem SID
162074580
24880931
PubChem CID
14223472

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6979998  LogD (pH = 7.4) 1.7056822 
Log P 1.7057811  Molar Refractivity 35.719 cm3
Polarizability 13.711802 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
152-153 °C(lit.) expand Show data source
152-153°C expand Show data source
Flash Point
127.4 °F expand Show data source
53 °C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36 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-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 578525 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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