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480439-30-3 molecular structure
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2,6-dichloro-3,4-dimethoxybenzaldehyde

ChemBase ID: 151770
Molecular Formular: C9H8Cl2O3
Molecular Mass: 235.06402
Monoisotopic Mass: 233.98504948
SMILES and InChIs

SMILES:
COc1cc(c(c(c1OC)Cl)C=O)Cl
Canonical SMILES:
COc1c(OC)cc(c(c1Cl)C=O)Cl
InChI:
InChI=1S/C9H8Cl2O3/c1-13-7-3-6(10)5(4-12)8(11)9(7)14-2/h3-4H,1-2H3
InChIKey:
FIHJBVMZUXYWLE-UHFFFAOYSA-N

Cite this record

CBID:151770 http://www.chembase.cn/molecule-151770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-3,4-dimethoxybenzaldehyde
IUPAC Traditional name
2,6-dichloro-3,4-dimethoxybenzaldehyde
Synonyms
2,6-Dichloro-3,4-dimethoxybenzaldehyde
2,6-二氯-3,4-二甲氧基苯甲醛
CAS Number
480439-30-3
MDL Number
MFCD05865165
PubChem SID
24880500
162245918
PubChem CID
16217243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
569402 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.578495  LogD (pH = 7.4) 2.578495 
Log P 2.578495  Molar Refractivity 55.178 cm3
Polarizability 21.181137 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115-119 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
Linear Formula
Cl2C6H(OCH3)2CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 569402 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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