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3395-81-1 molecular structure
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1-chloro-4-(dimethoxymethyl)benzene

ChemBase ID: 148154
Molecular Formular: C9H11ClO2
Molecular Mass: 186.63544
Monoisotopic Mass: 186.04475727
SMILES and InChIs

SMILES:
COC(c1ccc(cc1)Cl)OC
Canonical SMILES:
COC(c1ccc(cc1)Cl)OC
InChI:
InChI=1S/C9H11ClO2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6,9H,1-2H3
InChIKey:
YRNBYTFFWMWTGG-UHFFFAOYSA-N

Cite this record

CBID:148154 http://www.chembase.cn/molecule-148154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-(dimethoxymethyl)benzene
IUPAC Traditional name
1-chloro-4-(dimethoxymethyl)benzene
Synonyms
4-Chlorobenzaldehyde dimethyl acetal
4-氯苯甲醛二甲基缩醛
CAS Number
3395-81-1
MDL Number
MFCD00045210
PubChem SID
162242331
24873254
PubChem CID
520661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
499110 external link Add to cart Please log in.
Data Source Data ID
PubChem 520661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7319698  LogD (pH = 7.4) 2.7319698 
Log P 2.7319698  Molar Refractivity 48.211 cm3
Polarizability 19.102158 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
114-115 °C/19 mmHg(lit.) expand Show data source
Density
1.128 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.508(lit.) 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 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
98% expand Show data source
Linear Formula
ClC6H4CH(OCH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 499110 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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