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113118-31-3 molecular structure
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5-bromopyridine-3-carbaldehyde

ChemBase ID: 19158
Molecular Formular: C6H4BrNO
Molecular Mass: 186.00606
Monoisotopic Mass: 184.94762575
SMILES and InChIs

SMILES:
c1c(cc(cn1)Br)C=O
Canonical SMILES:
Brc1cc(C=O)cnc1
InChI:
InChI=1S/C6H4BrNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
InChIKey:
NGUVGKAEOFPLDT-UHFFFAOYSA-N

Cite this record

CBID:19158 http://www.chembase.cn/molecule-19158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopyridine-3-carbaldehyde
IUPAC Traditional name
5-bromopyridine-3-carbaldehyde
Synonyms
5-Bromopyridine-3-carboxaldehyde
3-Bromopyridine-5-carboxaldehyde
3-Bromo-5-formylpyridine
5-Bromonicotinaldehyde 97+%
5-Bromo-3-pyridinecarboxyaldehyde
5-Bromo-3-formylpyridine
5-Bromo-pyridine-3-carbaldehyde
5-Bromo-3-pyridinecarboxaldehyde
5-Bromopyridine-3-carboxaldehyde
5-bromonicotinaldehyde
5-BROMO-3-PYRIDINECARBOXALDEHYDE
5-溴-3-吡啶甲醛
CAS Number
113118-31-3
113118-81-3
MDL Number
MFCD03265758
PubChem SID
24883315
160982465
PubChem CID
2784734

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2366277  LogD (pH = 7.4) 1.2368258 
Log P 1.2368283  Molar Refractivity 38.1079 cm3
Polarizability 14.260454 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
98-102 °C(lit.) expand Show data source
98-102°C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
22-36/38-43 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H317-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H4BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 644102 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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