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71295-21-1 molecular structure
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5-bromo-2,3-dimethoxybenzaldehyde

ChemBase ID: 147622
Molecular Formular: C9H9BrO3
Molecular Mass: 245.06996
Monoisotopic Mass: 243.97350615
SMILES and InChIs

SMILES:
COc1cc(cc(c1OC)C=O)Br
Canonical SMILES:
COc1c(OC)cc(cc1C=O)Br
InChI:
InChI=1S/C9H9BrO3/c1-12-8-4-7(10)3-6(5-11)9(8)13-2/h3-5H,1-2H3
InChIKey:
RVMWFOFQRYTRHZ-UHFFFAOYSA-N

Cite this record

CBID:147622 http://www.chembase.cn/molecule-147622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2,3-dimethoxybenzaldehyde
IUPAC Traditional name
5-bromo-2,3-dimethoxybenzaldehyde
Synonyms
5-Bromo-2,3-dimethoxybenzaldehyde
5-溴-2,3-二甲氧基苯甲醛
CAS Number
71295-21-1
MDL Number
MFCD02611624
PubChem SID
162241809
24879322
PubChem CID
322405

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
553352 external link Add to cart Please log in.
Data Source Data ID
PubChem 322405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1391582  LogD (pH = 7.4) 2.1391582 
Log P 2.1391582  Molar Refractivity 53.1912 cm3
Polarizability 20.183216 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
81-84 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
BrC6H2(OCH3)2CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 553352 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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