CAS 13958-91-3|3,5-dibromopyridine-4-carboxylic acid|3,5-Dibromopyridine-4-carboxylic acid|3,5-dibromopyridine-4-carboxylic acid|3,5-Dibromoisonicotinic acid|3,5-Dibromopyridine-4-carboxylic acid|3,...

Molecular Formula

C₆H₃Br₂NO₂

Molecular Mass

280.90152

Exact Mass

278.85305234

InChI

InChI=1S/C6H3Br2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)

InChIKey

LRKLXFGPVUZEDK-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1c(Br)cncc1Br

Isomeric Smiles

c1c(c(c(cn1)Br)C(=O)O)Br

JChem

Acid pKa

3.4022527

H Acceptors

H Donor

LogD (pH = 5.5)

-0.13494541

LogD (pH = 7.4)

-1.451733

Log P

1.9506615

Molar Refractivity

46.4029

Polarizability

18.016642

Polar Surface Area

50.19

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

15322745

IUPAC Traditional name

3,5-dibromopyridine-4-carboxylic acid

Synonyms

3,5-Dibromopyridine-4-carboxylic acid3,5-Dibromoisonicotinic acid3,5-Dibromopyridine-4-carboxylic acid3,5-Dibromoisonicotinic acid

IUPAC name

3,5-dibromopyridine-4-carboxylic acid

CAS Number

MDL Number

PubChem SID

PubChem CID

Product Information

Purity

98%

95%

97%

Empirical Formula (Hill Notation)

C6H3Br2NO2

Physical Property

TSCA Listed

false

MSDS Link

Download link

Storage Warning

IRRITANT

European Hazard Symbols

Harmful (Xn)

P261-P305+P351+P338-P342+P311

H302-H315-H319-H334-H335

22-36/37/38-43

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

No Data Available

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No Data Available

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Sigma Aldrich

721840

Packaging
500 mg in glass bottle

No Data Available

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Academic Data

PubChem

15322745

IUPAC Traditional name

3,5-dibromopyridine-4-carboxylic acid

Synonyms

3,5-Dibromopyridine-4-carboxylic acid3,5-Dibromoisonicotinic acid3,5-Dibromopyridine-4-carboxylic acid3,5-Dibromoisonicotinic acid

IUPAC name

3,5-dibromopyridine-4-carboxylic acid

CAS Number

MDL Number

PubChem SID

PubChem CID

721840

Packaging
500 mg in glass bottle

No Data Available

Click here to submit data

Product Information

Purity

98%

95%

97%

Empirical Formula (Hill Notation)

C6H3Br2NO2

Physical Property

Safety Information

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Molecule

ID:66022