CAS 86127-83-5|Bromobenzene-1-13C|溴苯-1-13C|1-bromo(1-13C)benzene|1-bromo(1-13C)benzene

Molecular Formula

C₆H₅Br

Molecular Mass

158.00055484

Exact Mass

156.960817

InChI

InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i6+1

InChIKey

QARVLSVVCXYDNA-PTQBSOBMSA-N

Canonic Smiles

Br[13c]1ccccc1

Isomeric Smiles

c1cc[13c](cc1)Br

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.7419984

LogD (pH = 7.4)

2.7419984

Log P

2.7419984

Molar Refractivity

33.6808

Polarizability

13.090294

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

Bromobenzene-1-13C溴苯-1-13C

IUPAC Traditional name

1-bromo(1-¹³C)benzene

IUPAC name

1-bromo(1-¹³C)benzene

MDL Number

CAS Number

PubChem CID

PubChem SID

Product Information

Isotopic Purity

99 atom % 13C

Empirical Formula (Hill Notation)

13CC5H5Br

Mol. Weight

mol wt 157.99 by atom % calculation

GHS Signal Word

Warning

European Hazard Symbols

Nature polluting (N)

Irritant (Xi)

UN Number

2514

German water hazard class

GHS Pictograms

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

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

Packing Group

GHS Precautionary statements

P273

Safety Statements

Hazard Class

GHS Hazard statements

H226-H315-H411

MSDS Link

Download link

RID/ADR

UN 2514 3/PG 3

Risk Statements

10-38-51/53

Physical Property

No Data Available

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No Data Available

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Sigma Aldrich

569941

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

Bromobenzene-1-13C溴苯-1-13C

IUPAC Traditional name

1-bromo(1-¹³C)benzene

IUPAC name

1-bromo(1-¹³C)benzene

MDL Number

CAS Number

PubChem CID

PubChem SID

569941

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

Product Information

Isotopic Purity

99 atom % 13C

Empirical Formula (Hill Notation)

13CC5H5Br

Mol. Weight

mol wt 157.99 by atom % calculation

Safety Information

Physical Property

Molecule

ID:135155