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5034-74-2 molecular structure
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5-bromo-2-hydroxy-3-methoxybenzaldehyde

ChemBase ID: 78847
Molecular Formular: C8H7BrO3
Molecular Mass: 231.04338
Monoisotopic Mass: 229.95785608
SMILES and InChIs

SMILES:
O=Cc1c(c(cc(c1)Br)OC)O
Canonical SMILES:
COc1cc(Br)cc(c1O)C=O
InChI:
InChI=1S/C8H7BrO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3
InChIKey:
MMFKBTPDEVLIOR-UHFFFAOYSA-N

Cite this record

CBID:78847 http://www.chembase.cn/molecule-78847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-hydroxy-3-methoxybenzaldehyde
IUPAC Traditional name
5-bromo-2-hydroxy-3-methoxybenzaldehyde
Synonyms
5-bromo-2-hydroxy-3-methoxybenzaldehyde
5-Bromo-3-methoxysalicylaldehyde
5-Bromo-2-hydroxy-3-methoxybenzaldehyde
5-Bromo-2-hydroxy-3-methoxybenzaldehyde
5-Bromo-o-vanillin
5-Bromo-3-methoxysalicylaldehyde
5-溴-3-甲氧基水杨醛
5-溴-2-羟基-3-甲氧基苯甲醛
5-溴-3-甲氧基水杨醛
CAS Number
5034-74-2
MDL Number
MFCD00016593
Beilstein Number
2328601
PubChem SID
162043610
24865528
PubChem CID
262238

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.493798  H Acceptors
H Donor LogD (pH = 5.5) 2.6428275 
LogD (pH = 7.4) 2.609894  Log P 2.6432643 
Molar Refractivity 48.7089 cm3 Polarizability 18.319248 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-127 °C(lit.) expand Show data source
127-131°C expand Show data source
Storage Warning
Air Sensitive 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
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H2(OH)(OCH3)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 410470 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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