CAS 286013-01-2|3-[(1,2-13C2)ethynyl]aniline|3-[(1,2-13C2)ethynyl]aniline|1-(3-Aminophenyl)acetylene-1,2-13C2|1-(3-氨基苯基)乙炔-1,2...

Molecular Formula

C₈H₇N

Molecular Mass

119.13318968

Exact Mass

119.06455891

InChI

InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2/i1+1,2+1

InChIKey

NNKQLUVBPJEUOR-ZDOIIHCHSA-N

Canonic Smiles

[13CH]#[13C]c1cccc(c1)N

Isomeric Smiles

[13CH]#[13C]c1cccc(c1)N

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.2788833

LogD (pH = 7.4)

1.2949464

Log P

1.2951552

Molar Refractivity

35.9307

Polarizability

14.0712805

Polar Surface Area

26.02

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC name

3-[(1,2-¹³C₂)ethynyl]aniline

Synonyms

1-(3-Aminophenyl)acetylene-1,2-13C21-(3-氨基苯基)乙炔-1,2-13C2

IUPAC Traditional name

3-[(1,2-¹³C₂)ethynyl]aniline

CAS Number

MDL Number

PubChem CID

PubChem SID

Physical Property

MSDS Link

Download link

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

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

GHS Precautionary statements

P261-P305+P351+P338

Hazard Class

UN Number

1993

GHS Signal Word

Warning

Safety Statements

26-36

Packing Group

GHS Hazard statements

H226-H315-H319-H335

German water hazard class

European Hazard Symbols

Irritant (Xi)

RID/ADR

UN 1993 3/PG 3

Risk Statements

36/37/38

Product Information

Empirical Formula (Hill Notation)

13C2C6H7N

Mol. Weight

mol wt 119.12 by atom % calculation

Isotopic Purity

99 atom % 13C

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Sigma Aldrich

579769

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

IUPAC name

3-[(1,2-¹³C₂)ethynyl]aniline

Synonyms

1-(3-Aminophenyl)acetylene-1,2-13C21-(3-氨基苯基)乙炔-1,2-13C2

IUPAC Traditional name

3-[(1,2-¹³C₂)ethynyl]aniline

CAS Number

MDL Number

PubChem CID

PubChem SID

Physical Property

Safety Information

Product Information

Empirical Formula (Hill Notation)

13C2C6H7N

Mol. Weight

mol wt 119.12 by atom % calculation

Isotopic Purity

99 atom % 13C

Sigma Aldrich

579769

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:134784