CAS 59164-15-7|氯苯-4-13C|1-chloro(4-13C)benzene|Chlorobenzene-4-13C|1-chloro(4-13C)benzene

Molecular Formula

C₆H₅Cl

Molecular Mass

113.54955484

Exact Mass

113.01133268

InChI

InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1+1

InChIKey

MVPPADPHJFYWMZ-OUBTZVSYSA-N

Canonic Smiles

Clc1cc[13cH]cc1

Isomeric Smiles

c1cc(cc[13cH]1)Cl

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.5772905

LogD (pH = 7.4)

2.5772905

Log P

2.5772905

Molar Refractivity

30.8628

Polarizability

12.187332

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

氯苯-4-13CChlorobenzene-4-13C

IUPAC name

1-chloro(4-¹³C)benzene

IUPAC Traditional name

1-chloro(4-¹³C)benzene

MDL Number

CAS Number

PubChem CID

PubChem SID

Physical Property

German water hazard class

GHS Pictograms

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

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

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

Nature polluting (N)

H226-H332-H411

UN 1134 3/PG 3

Product Information

Linear Formula

13CC5H5Cl

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 113.54 by atom % calculation

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Sigma Aldrich

587931

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.

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Commercial Catalog

Academic Data

Synonyms

氯苯-4-13CChlorobenzene-4-13C

IUPAC name

1-chloro(4-¹³C)benzene

IUPAC Traditional name

1-chloro(4-¹³C)benzene

MDL Number

CAS Number

PubChem CID

PubChem SID

587931

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

Physical Property

Safety Information

Product Information

Linear Formula

13CC5H5Cl

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 113.54 by atom % calculation

Molecule

ID:134800