CAS 439669-00-8|1,4-bis(13C)methyl(1,2,3,4,5,6-13C6)benzene|1,4-bis(13C)methyl(1,2,3,4,5,6-13C...

Molecular Formula

C₈H₁₀

Molecular Mass

114.1062387

Exact Mass

114.10508902

InChI

InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1

InChIKey

URLKBWYHVLBVBO-LLXNCONNSA-N

Canonic Smiles

[13CH3][13c]1[13cH][13cH][13c]([13cH][13cH]1)[13CH3]

Isomeric Smiles

[13CH3][13c]1[13cH][13cH][13c]([13cH][13cH]1)[13CH3]

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.0000887

LogD (pH = 7.4)

3.0000887

Log P

3.0000887

Molar Refractivity

36.1404

Polarizability

13.927072

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC Traditional name

1,4-bis(¹³C)methyl(1,2,3,4,5,6-¹³C₆)benzene

IUPAC name

1,4-bis(¹³C)methyl(1,2,3,4,5,6-¹³C₆)benzene

Synonyms

1,4-二甲苯-13C8p-Xylene-13C8对-二甲苯-13C81,4-Dimethylbenzene-13C8

CAS Number

MDL Number

PubChem SID

PubChem CID

Physical Property

Hazard Class

Packing Group

Risk Statements

10-20/21-38

Safety Statements

UN 1307 3/PG 3

H226-H312-H315-H332

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

Product Information

Linear Formula

13C6H4(13CH3)2

Mol. Weight

mol wt 114.03 (atom% calculation)

Purity

98% (CP)

Isotopic Purity

99 atom % 13C

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Sigma Aldrich

696153

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 Traditional name

1,4-bis(¹³C)methyl(1,2,3,4,5,6-¹³C₆)benzene

IUPAC name

1,4-bis(¹³C)methyl(1,2,3,4,5,6-¹³C₆)benzene

Synonyms

1,4-二甲苯-13C8p-Xylene-13C8对-二甲苯-13C81,4-Dimethylbenzene-13C8

CAS Number

MDL Number

PubChem SID

PubChem CID

696153

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

Safety Information

Product Information

Linear Formula

13C6H4(13CH3)2

Mol. Weight

mol wt 114.03 (atom% calculation)

Purity

98% (CP)

Isotopic Purity

99 atom % 13C

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

Molecule

ID:135685