CAS 1216468-84-6|1-iodo-4-nitro(1,2,3,4,5,6-13C6)benzene|1-Iodo-4-nitrobenzene-13C6|4-Iodonitrobenzene-13C6|4-碘硝基苯-13C6|1-iodo-4-nitro(1,2,3,4,5,6-1<s...

Molecular Formula

C₆H₄INO₂

Molecular Mass

254.96185903

Exact Mass

254.9488054

InChI

InChI=1S/C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1

InChIKey

SCCCFNJTCDSLCY-IDEBNGHGSA-N

Canonic Smiles

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

Isomeric Smiles

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

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.8421745

LogD (pH = 7.4)

2.8421745

Log P

2.8421745

Molar Refractivity

46.7452

Polarizability

17.568134

Polar Surface Area

45.82

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC Traditional name

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

Synonyms

1-Iodo-4-nitrobenzene-13C64-Iodonitrobenzene-13C64-碘硝基苯-13C61-碘代-4-硝基苯-13C6

IUPAC name

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

MDL Number

CAS Number

PubChem CID

PubChem SID

Product Information

Mol. Weight

mol wt 254.90 by atom % calculation

Empirical Formula (Hill Notation)

13C6H4INO2

Isotopic Purity

99 atom % 13C

Safety Information

GHS Signal Word

Warning

Safety Statements

26-36/37

German water hazard class

MSDS Link

Download link

Risk Statements

20/21/22-36/37/38

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

European Hazard Symbols

Harmful (Xn)

GHS Hazard statements

H302-H312-H315-H319-H332-H335

GHS Precautionary statements

P261-P280-P305+P351+P338

Physical Property

Mass Shift

M+6

Melting Point

171-173 °C

No Data Available

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No Data Available

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Sigma Aldrich

704962

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

Synonyms

1-Iodo-4-nitrobenzene-13C64-Iodonitrobenzene-13C64-碘硝基苯-13C61-碘代-4-硝基苯-13C6

IUPAC name

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

MDL Number

CAS Number

PubChem CID

PubChem SID

Product Information

Mol. Weight

mol wt 254.90 by atom % calculation

Empirical Formula (Hill Notation)

13C6H4INO2

Isotopic Purity

99 atom % 13C

Safety Information

GHS Signal Word

Warning

Safety Statements

26-36/37

German water hazard class

MSDS Link

Download link

Risk Statements

20/21/22-36/37/38

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

European Hazard Symbols

Harmful (Xn)

GHS Hazard statements

H302-H312-H315-H319-H332-H335

GHS Precautionary statements

P261-P280-P305+P351+P338

Physical Property

Mass Shift

M+6

Melting Point

171-173 °C

Sigma Aldrich

704962

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

Molecule

ID:136155