CAS 1228182-40-8|Benzo[def]phenanthrene-13C16|(1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,7,8,8a,9,10,10a-13C16)pyrene|(1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,7,8,8a,9,10,1...

General Information

Structure

Molecular Formula

C₁₆H₁₀

Molecular Mass

218.13307741

Exact Mass

218.13192773

Charge

InChI

InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1

InChIKey

BBEAQIROQSPTKN-BZDICNBSSA-N

Canonic Smiles

[13cH]1[13cH][13c]2[13cH][13cH][13c]3[13c]4[13c]2[13c]([13cH]1)[13cH][13cH][13c]4[13cH][13cH][13cH]3

Isomeric Smiles

[13cH]1[13cH][13c]2[13cH][13cH][13c]3[13cH][13cH][13cH][13c]4[13c]3[13c]2[13c]([13cH]1)[13cH][13cH]4

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.2839274

LogD (pH = 7.4)

4.2839274

Log P

4.2839274

Molar Refractivity

66.7226

Polarizability

30.026266

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Benzo[def]phenanthrene-13C16Pyrene-13C16芘-13C16苯并[def]菲-13C16

IUPAC Traditional name

(1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,7,8,8a,9,10,10a-¹³C₁₆)pyrene

IUPAC name

(1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,7,8,8a,9,10,10a-¹³C₁₆)pyrene

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

GHS Precautionary statements

P273-P305+P351+P338

GHS Hazard statements

H319-H400

GHS Pictograms

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

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

Warning

Download link

60-61

Nature polluting (N)

50/53

Physical Property

145-148 °C(lit.)

M+16

Product Information

mol wt 217.97 by atom % calculation

98% (CP)

13C16H10

99 atom % 13C

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

Sigma Aldrich

729035

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

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

Benzo[def]phenanthrene-13C16Pyrene-13C16芘-13C16苯并[def]菲-13C16

IUPAC Traditional name

(1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,7,8,8a,9,10,10a-¹³C₁₆)pyrene

IUPAC name

(1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,7,8,8a,9,10,10a-¹³C₁₆)pyrene

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Molecule Details

729035

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

Safety Information

GHS Precautionary statements

P273-P305+P351+P338

GHS Hazard statements

H319-H400

GHS Pictograms

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

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

Warning

Download link

60-61

Nature polluting (N)

50/53

Physical Property

145-148 °C(lit.)

M+16

Product Information

mol wt 217.97 by atom % calculation

98% (CP)

13C16H10

99 atom % 13C

Molecule

ID:136305