CAS 286013-03-4|1-(3-Aminophenyl)acetylene-2-13C|3-[(2-13C)ethynyl]aniline|1-(3-氨基苯基)乙炔-2-13C|3-[(2-13C)ethynyl]aniline

Molecular Formula

C₈H₇N

Molecular Mass

118.14053484

Exact Mass

118.06120407

InChI

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

InChIKey

NNKQLUVBPJEUOR-OUBTZVSYSA-N

Canonic Smiles

[13CH]#Cc1cccc(c1)N

Isomeric Smiles

[13CH]#Cc1cccc(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

Synonyms

1-(3-Aminophenyl)acetylene-2-13C1-(3-氨基苯基)乙炔-2-13C

IUPAC Traditional name

3-[(2-¹³C)ethynyl]aniline

IUPAC name

3-[(2-¹³C)ethynyl]aniline

CAS Number

MDL Number

PubChem CID

PubChem SID

UN Number

1993

GHS Signal Word

Warning

Hazard Class

Packing Group

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

Risk Statements

36/37/38

European Hazard Symbols

Irritant (Xi)

Personal Protective Equipment

Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

RID/ADR

UN 1993 3/PG 3

German water hazard class

GHS Precautionary statements

P261-P305+P351+P338

MSDS Link

Download link

Safety Statements

26-36

GHS Hazard statements

H226-H315-H319-H335

Physical Property

Product Information

Empirical Formula (Hill Notation)

13CC7H7N

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 118.14 by atom % calculation

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Sigma Aldrich

586811

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

1-(3-Aminophenyl)acetylene-2-13C1-(3-氨基苯基)乙炔-2-13C

IUPAC Traditional name

3-[(2-¹³C)ethynyl]aniline

IUPAC name

3-[(2-¹³C)ethynyl]aniline

CAS Number

MDL Number

PubChem CID

PubChem SID

Safety Information

Physical Property

Product Information

Empirical Formula (Hill Notation)

13CC7H7N

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 118.14 by atom % calculation

Sigma Aldrich

586811

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:134588