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72830-09-2 molecular structure
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2-(chloromethyl)-3,4-dimethoxypyridine hydrochloride

ChemBase ID: 75327
Molecular Formular: C8H11Cl2NO2
Molecular Mass: 224.08444
Monoisotopic Mass: 223.01668396
SMILES and InChIs

SMILES:
O(c1c(c(ncc1)CCl)OC)C.Cl
Canonical SMILES:
COc1c(OC)ccnc1CCl.Cl
InChI:
InChI=1S/C8H10ClNO2.ClH/c1-11-7-3-4-10-6(5-9)8(7)12-2;/h3-4H,5H2,1-2H3;1H
InChIKey:
YYRIKJFWBIEEDH-UHFFFAOYSA-N

Cite this record

CBID:75327 http://www.chembase.cn/molecule-75327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-3,4-dimethoxypyridine hydrochloride
IUPAC Traditional name
2-(chloromethyl)-3,4-dimethoxypyridine hydrochloride
Synonyms
2-Chloromethyl-3,4-dimethoxypyridine hydrochloride
2-Chloromethyl-3,4-dimethoxypyridine hydrochloride
2-(Chloromethyl)-3,4-dimethoxypyridinium hydrochloride
2-(Chloromethyl)-3,4-dimethoxypyridine hydrochloride
2-(Chloromethyl)-3,4-dimethoxypyridine hydrochloride
2-(氯甲基)-3,4-二甲氧基吡啶 盐酸盐
CAS Number
72830-09-2
EC Number
416-440-5
MDL Number
MFCD02181083
PubChem SID
24877740
162040245
PubChem CID
16216928

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.89094085  LogD (pH = 7.4) 1.1053092 
Log P 1.1089449  Molar Refractivity 46.1722 cm3
Polarizability 18.174417 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform (Sparingly) expand Show data source
Methanol expand Show data source
Apperance
Light Brown Solid expand Show data source
Melting Point
152-154°C (dec.) expand Show data source
155 °C (dec.)(lit.) expand Show data source
155(dec.)°C expand Show data source
155°C dec. expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Harmful/Irritant/Corrosive expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
UN3077 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
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
21/22-38-41-43-48/22-51/53 expand Show data source
Safety Statements
26-36/37/39-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H317-H318-H373-H411 expand Show data source
H318-H315-H373-H302-H312-H317-H411 expand Show data source
GHS Precautionary statements
P260-P261-P305+P351+P338-P302+P352-P321-P501A expand Show data source
P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H11Cl2NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 530301 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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