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70201-42-2 molecular structure
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3,5-dibromopyridine-4-carbaldehyde

ChemBase ID: 67681
Molecular Formular: C6H3Br2NO
Molecular Mass: 264.90212
Monoisotopic Mass: 262.85813772
SMILES and InChIs

SMILES:
c1c(c(c(cn1)Br)C=O)Br
Canonical SMILES:
O=Cc1c(Br)cncc1Br
InChI:
InChI=1S/C6H3Br2NO/c7-5-1-9-2-6(8)4(5)3-10/h1-3H
InChIKey:
WPBYVMDYYFWYAY-UHFFFAOYSA-N

Cite this record

CBID:67681 http://www.chembase.cn/molecule-67681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dibromopyridine-4-carbaldehyde
IUPAC Traditional name
3,5-dibromopyridine-4-carbaldehyde
Synonyms
3,5-Dibromopyridine-4-carbaldehyde
3,5-DibroMopyridine-4-carboxaldehyde
3,5-Dibromopyridine-4-carboxaldehyde
3,5-Dibromoisonicotinaldehyde
3,5-Dibromo-4-pyridinecarboxaldehyde
3,5-二溴-4-吡啶甲醛
CAS Number
70201-42-2
MDL Number
MFCD06410681
PubChem SID
162033416
24883434
PubChem CID
2762998

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.005579  LogD (pH = 7.4) 2.005581 
Log P 2.005581  Molar Refractivity 45.7307 cm3
Polarizability 17.4185 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-122 °C(lit.) expand Show data source
118-122°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 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
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/37/38-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-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 2811 6.1/PG 3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H3Br2NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 646113 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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