CAS 1216571-25-3|1-[bromo(13C)methyl]-3-(13C)methoxybenzene|1-Bromoethyl-3-methoxy-13C,d3-benzene-α-13C,α,α-d2|1-溴乙基-3-甲氧基-13C,d3-苯-α-13C,α,α...

General Information

Structure

Molecular Formula

C₈H₉BrO

Molecular Mass

203.04576968

Exact Mass

201.99038658

Charge

InChI

InChI=1S/C8H9BrO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3/i1+1,6+1

InChIKey

ZKSOJQDNSNJIQW-JQBJTBFPSA-N

Canonic Smiles

Br[13CH2]c1cccc(c1)O[13CH3]

Isomeric Smiles

[13CH3]Oc1cccc(c1)[13CH2]Br

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.588312

LogD (pH = 7.4)

2.588312

Log P

2.588312

Molar Refractivity

45.3716

Polarizability

17.371769

Polar Surface Area

9.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-[bromo(¹³C)methyl]-3-(¹³C)methoxybenzene

Synonyms

1-Bromoethyl-3-methoxy-13C,d3-benzene-α-13C,α,α-d21-溴乙基-3-甲氧基-13C,d3-苯-α-13C,α,α-d23-Methoxy-13C,d3-benzyl-α-13C,α,α-d2 bromide3-甲氧基-13C,d3-苄溴-α-13C,α,α-d2

IUPAC Traditional name

1-[bromo(¹³C)methyl]-3-(¹³C)methoxybenzene

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Product Information

Empirical Formula (Hill Notation)

13C2C6D5H4BrO

Isotopic Purity

99 atom % 13C

98 atom % D

Mol. Weight

mol wt 207.96 by atom % calculation

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

600016

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.

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

IUPAC name

1-[bromo(¹³C)methyl]-3-(¹³C)methoxybenzene

Synonyms

1-Bromoethyl-3-methoxy-13C,d3-benzene-α-13C,α,α-d21-溴乙基-3-甲氧基-13C,d3-苯-α-13C,α,α-d23-Methoxy-13C,d3-benzyl-α-13C,α,α-d2 bromide3-甲氧基-13C,d3-苄溴-α-13C,α,α-d2

IUPAC Traditional name

1-[bromo(¹³C)methyl]-3-(¹³C)methoxybenzene

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Molecule Details

600016

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.

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Product Information

Empirical Formula (Hill Notation)

13C2C6D5H4BrO

Isotopic Purity

99 atom % 13C

98 atom % D

Mol. Weight

mol wt 207.96 by atom % calculation

Molecule

ID:136142