CAS 1173022-26-8|4-(trifluoromethoxy)(3,4,5-13C3)aniline|4-(trifluoromethoxy)(3,4,5-13C3)aniline|4-(Trifluoromethoxy)aniline-3,4,5-1...

Molecular Formula

C₇H₆F₃NO

Molecular Mass

180.10181411

Exact Mass

180.05021299

InChI

InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2/i3+1,4+1,6+1

InChIKey

XUJFOSLZQITUOI-JYLXJXPXSA-N

Canonic Smiles

FC(O[13c]1[13cH]cc(c[13cH]1)N)(F)F

Isomeric Smiles

c1[13cH][13c]([13cH]cc1N)OC(F)(F)F

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.5576174

LogD (pH = 7.4)

2.5752025

Log P

2.5754313

Molar Refractivity

33.8287

Polarizability

13.457871

Polar Surface Area

35.25

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC name

4-(trifluoromethoxy)(3,4,5-¹³C₃)aniline

IUPAC Traditional name

4-(trifluoromethoxy)(3,4,5-¹³C₃)aniline

Synonyms

4-(Trifluoromethoxy)aniline-3,4,5-13C34-(三氟甲氧基)苯胺-3,4,5-13C3

MDL Number

CAS Number

PubChem SID

PubChem CID

Physical Property

Product Information

Isotopic Purity

99 atom % 13C

Purity

97% (CP)

Empirical Formula (Hill Notation)

13C3C4H6F3NO

Mol. Weight

mol wt 123.08 by atom % calculation

Safety Information

GHS Precautionary statements

P261-P305+P351+P338-P342+P311

GHS Hazard statements

H302-H315-H319-H334-H335

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

Harmful (Xn)

2-8°C

Download link

22-36/37/38-43

Danger

26-36/37/39

No Data Available

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No Data Available

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Sigma Aldrich

648108

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

Commercial Catalog

Academic Data

IUPAC name

4-(trifluoromethoxy)(3,4,5-¹³C₃)aniline

IUPAC Traditional name

4-(trifluoromethoxy)(3,4,5-¹³C₃)aniline

Synonyms

4-(Trifluoromethoxy)aniline-3,4,5-13C34-(三氟甲氧基)苯胺-3,4,5-13C3

MDL Number

CAS Number

PubChem SID

PubChem CID

648108

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

Product Information

Isotopic Purity

99 atom % 13C

Purity

97% (CP)

Empirical Formula (Hill Notation)

13C3C4H6F3NO

Mol. Weight

mol wt 123.08 by atom % calculation

Safety Information

GHS Precautionary statements

P261-P305+P351+P338-P342+P311

GHS Hazard statements

H302-H315-H319-H334-H335

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

Harmful (Xn)

2-8°C

Download link

22-36/37/38-43

Danger

26-36/37/39

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Molecule

ID:135862