CAS 78218-02-7|1-methyl(4-13C)benzene|甲苯-4-13C|Toluene-4-13C|1-methyl(4-13C)benzene|Methylbenzene-4-13C|甲基苯-4-13C

Molecular Formula

C₇H₈

Molecular Mass

93.13107484

Exact Mass

93.06595509

InChI

InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i2+1

InChIKey

YXFVVABEGXRONW-VQEHIDDOSA-N

Canonic Smiles

Cc1cc[13cH]cc1

Isomeric Smiles

Cc1cc[13cH]cc1

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.4866672

LogD (pH = 7.4)

2.4866672

Log P

2.4866672

Molar Refractivity

31.0992

Polarizability

12.165111

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC Traditional name

1-methyl(4-¹³C)benzene

Synonyms

甲苯-4-13CToluene-4-13CMethylbenzene-4-13C甲基苯-4-13C

IUPAC name

1-methyl(4-¹³C)benzene

MDL Number

CAS Number

PubChem SID

PubChem CID

Safety Information

Safety Statements

36/37-46-62

German water hazard class

GHS Pictograms

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

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

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

H225-H304-H315-H336-H361d-H373

Danger

Download link

Flammable (F)

P210-P261-P281-P301+P310-P331

63-11-38-48/20-65-67

Physical Property

Product Information

99 atom % 13C

13CC6H8

mol wt 93.13 by atom % calculation

No Data Available

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No Data Available

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Sigma Aldrich

606669

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 Traditional name

1-methyl(4-¹³C)benzene

Synonyms

甲苯-4-13CToluene-4-13CMethylbenzene-4-13C甲基苯-4-13C

IUPAC name

1-methyl(4-¹³C)benzene

MDL Number

CAS Number

PubChem SID

PubChem CID

606669

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

Safety Information

Safety Statements

36/37-46-62

German water hazard class

GHS Pictograms

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

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

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

H225-H304-H315-H336-H361d-H373

Danger

Download link

Flammable (F)

P210-P261-P281-P301+P310-P331

63-11-38-48/20-65-67

Physical Property

Product Information

99 atom % 13C

13CC6H8

mol wt 93.13 by atom % calculation

Molecule

ID:135247