CAS 1173018-50-2|3-Bromopyruvic acid-1-13C|3-bromo-2-oxo(1-13C)propanoic acid|3-bromo-2-oxo(1-13C)propanoic acid|3-溴丙酮酸-1-13C

Molecular Formula

C₃H₃BrO₃

Molecular Mass

167.95077484

Exact Mass

166.92991079

InChI

InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/i3+1

InChIKey

PRRZDZJYSJLDBS-LBPDFUHNSA-N

Canonic Smiles

O[13C](=O)C(=O)CBr

Isomeric Smiles

C(C(=O)[13C](=O)O)Br

JChem

Acid pKa

1.7912446

H Acceptors

H Donor

LogD (pH = 5.5)

-2.5205314

LogD (pH = 7.4)

-2.7371578

Log P

0.78871304

Molar Refractivity

25.7264

Polarizability

10.159609

Polar Surface Area

54.37

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

3-Bromopyruvic acid-1-13C3-溴丙酮酸-1-13C

IUPAC Traditional name

3-bromo-2-oxo(1-¹³C)propanoic acid

IUPAC name

3-bromo-2-oxo(1-¹³C)propanoic acid

MDL Number

CAS Number

PubChem CID

PubChem SID

Product Information

Purity

97% (CP)

Empirical Formula (Hill Notation)

13CC2H3BrO3

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 167.94 by atom % calculation

GHS Pictograms

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

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

GHS Signal Word

Danger

MSDS Link

Download link

European Hazard Symbols

Corrosive (C)

GHS Hazard statements

H302-H314

Packing Group

Risk Statements

22-34

Hazard Class

UN Number

3261

German water hazard class

Personal Protective Equipment

Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

RID/ADR

UN 3261 8/PG 2

GHS Precautionary statements

P280-P305+P351+P338-P310

Safety Statements

26-36/37/39-45

Physical Property

Mass Shift

M+1

No Data Available

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No Data Available

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Sigma Aldrich

683604

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

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Commercial Catalog

Academic Data

Synonyms

3-Bromopyruvic acid-1-13C3-溴丙酮酸-1-13C

IUPAC Traditional name

3-bromo-2-oxo(1-¹³C)propanoic acid

IUPAC name

3-bromo-2-oxo(1-¹³C)propanoic acid

MDL Number

CAS Number

PubChem CID

PubChem SID

Product Information

Purity

97% (CP)

Empirical Formula (Hill Notation)

13CC2H3BrO3

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 167.94 by atom % calculation

Safety Information

Physical Property

Mass Shift

M+1

Sigma Aldrich

683604

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Molecule

ID:135538