4-Nitrobenzotrifluoride-13C6, (phenyl-13C6)|4-硝基-α,α,α-三氟甲苯-苯基-13C6|4-硝基三氟甲苯-13C6, (苯基-13C6)|4-Nitro-α,α,α-trifluorotoluene-phenyl-13C6|1-nitro-4-(trifluoromethyl)(1,2,3,4,5,6-...

General Information

Structure

Molecular Formula

C₇H₄F₃NO₂

Molecular Mass

197.06329863

Exact Mass

197.03954206

Charge

InChI

InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1

InChIKey

XKYLCLMYQDFGKO-IDEBNGHGSA-N

Canonic Smiles

[O-][N+](=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(F)(F)F

Isomeric Smiles

[13cH]1[13cH][13c]([13cH][13cH][13c]1C(F)(F)F)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.7910786

LogD (pH = 7.4)

2.7910786

Log P

2.7910786

Molar Refractivity

39.3564

Polarizability

13.641051

Polar Surface Area

45.82

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Nitrobenzotrifluoride-13C6, (phenyl-13C6)4-硝基-α,α,α-三氟甲苯-苯基-13C64-硝基三氟甲苯-13C6, (苯基-13C6)4-Nitro-α,α,α-trifluorotoluene-phenyl-13C6

IUPAC Traditional name

1-nitro-4-(trifluoromethyl)(1,2,3,4,5,6-¹³C₆)benzene

IUPAC name

1-nitro-4-(trifluoromethyl)(1,2,3,4,5,6-¹³C₆)benzene

Names and Identifiers

Registration numbers

MDL Number

MFCD12546015

PubChem CID

71309629

PubChem SID

162230428

Registration numbers

Properties

Product Information

Isotopic Purity

99 atom % 13C

Empirical Formula (Hill Notation)

C13C6F3H4NO2

Mol. Weight

mol wt 197.01 by atom % calculation

Purity

97% (CP)

Physical Property

Flash Point

88 °C

190.4 °F

Mass Shift

M+6

Melting Point

38-40 °C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

700517

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

Synonyms

4-Nitrobenzotrifluoride-13C6, (phenyl-13C6)4-硝基-α,α,α-三氟甲苯-苯基-13C64-硝基三氟甲苯-13C6, (苯基-13C6)4-Nitro-α,α,α-trifluorotoluene-phenyl-13C6

IUPAC Traditional name

1-nitro-4-(trifluoromethyl)(1,2,3,4,5,6-¹³C₆)benzene

IUPAC name

1-nitro-4-(trifluoromethyl)(1,2,3,4,5,6-¹³C₆)benzene

Registration numbers

MDL Number

PubChem CID

PubChem SID

Molecule Details

700517

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

Isotopic Purity

99 atom % 13C

Empirical Formula (Hill Notation)

C13C6F3H4NO2

Mol. Weight

mol wt 197.01 by atom % calculation

Purity

97% (CP)

Physical Property

Flash Point

88 °C

190.4 °F

Mass Shift

M+6

Melting Point

38-40 °C

Molecule

ID:136157