CAS 201741-03-9|Acetanilide-(ring-13C6)|N-[(1,2,3,4,5,6-13C6)phenyl]acetamide|N-[(1,2,3,4,5,6-13C6)phenyl]acetamide|Acetylaniline-13...

Molecular Formula

C₈H₉NO

Molecular Mass

141.11908903

Exact Mass

141.08854294

InChI

InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/i2+1,3+1,4+1,5+1,6+1,8+1

InChIKey

FZERHIULMFGESH-OLGKHRKTSA-N

Canonic Smiles

CC(=O)N[13c]1[13cH][13cH][13cH][13cH][13cH]1

Isomeric Smiles

CC(=O)N[13c]1[13cH][13cH][13cH][13cH][13cH]1

JChem

Acid pKa

14.3760395

H Acceptors

H Donor

LogD (pH = 5.5)

1.2109562

LogD (pH = 7.4)

1.2109561

Log P

1.2109562

Molar Refractivity

40.921

Polarizability

15.206652

Polar Surface Area

29.1

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

12199320

Synonyms

Acetanilide-(ring-13C6)Acetoanilide-13C6Acetanilide-13C6N-Acetyl-benzenamine-13C6Acetylaniline-13C6N-(Phenyl-13C6)-acetamideNSC 203231-13C6NSC 7636-13C6Acetamidobenzene-13C6Acetanil-13C6Phenalgin-13C6N-Phenyl-acetamide-13C6Phenalgene-13C6Antifebrin-13C6

IUPAC name

N-[(1,2,3,4,5,6-¹³C₆)phenyl]acetamide

IUPAC Traditional name

N-[(1,2,3,4,5,6-¹³C₆)phenyl]acetamide

PubChem SID

MDL Number

CAS Number

PubChem CID

Physical Property

Product Information

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 141.07 by atom % calculation

Linear Formula

CH3CONH13C6H5

Certificate of Analysis

Download link

Safety Information

European Hazard Symbols

Harmful (Xn)

20/21/22-36/37/38

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

26-28-36/37/39-45

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Warning

H302-H312-H315-H319-H332-H335

P261-P280-P305+P351+P338

No Data Available

Click here to submit data

No Data Available

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Sigma Aldrich

603910

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.

TRC

A168333

labelled Acetaminophen (A161220) impurity.

From Data Sources

• Takenaka, S., et al.: J. Biosci. Bioeng., 107, 27 (2008)

• Dong, X., et al.: Bioorg. Med. Chem., 16, 8151 (2008)

• Kotecha, J., et al.: Int. J. Pharm., 360, 96 (2008)

• Chang, C., et al.: J. Nat. Prod., 73, 229 (2010)

• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)

Academic Data

PubChem

12199320

Synonyms

IUPAC name

N-[(1,2,3,4,5,6-¹³C₆)phenyl]acetamide

IUPAC Traditional name

N-[(1,2,3,4,5,6-¹³C₆)phenyl]acetamide

PubChem SID

MDL Number

CAS Number

PubChem CID

603910

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.

TRC

A168333

labelled Acetaminophen (A161220) impurity.

From Data Sources

• Takenaka, S., et al.: J. Biosci. Bioeng., 107, 27 (2008)

• Dong, X., et al.: Bioorg. Med. Chem., 16, 8151 (2008)

• Kotecha, J., et al.: Int. J. Pharm., 360, 96 (2008)

• Chang, C., et al.: J. Nat. Prod., 73, 229 (2010)

• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)

Physical Property

Product Information

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 141.07 by atom % calculation

Linear Formula

CH3CONH13C6H5

Certificate of Analysis

Download link

Safety Information

European Hazard Symbols

Harmful (Xn)

20/21/22-36/37/38

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

26-28-36/37/39-45

Download link

Warning

H302-H312-H315-H319-H332-H335

P261-P280-P305+P351+P338

Molecule

ID:135148