CAS 1262770-68-2|CAS 1173018-81-9|Phenanthrene-13C14|菲-13C14|(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-13C14)phenanthrene|(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-<su...

General Information

Structure

Molecular Formula

C₁₄H₁₀

Molecular Mass

192.12636773

Exact Mass

192.12521805

Charge

InChI

InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/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

InChIKey

YNPNZTXNASCQKK-FIJHWJEJSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.9521992

LogD (pH = 7.4)

3.9521992

Log P

3.9521992

Molar Refractivity

58.9584

Polarizability

25.773977

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

Phenanthrene-13C14菲-13C14Phenanthrene-[U-13C][3]Helicene-[U-13C]Ravatite-13C14NSC 26256-[U-13C]

IUPAC name

(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-¹³C₁₄)phenanthrene

IUPAC Traditional name

(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-¹³C₁₄)phenanthrene

Names and Identifiers

Registration numbers

MDL Number

MFCD12546027

CAS Number

1262770-68-21173018-81-9

PubChem SID

162230187

PubChem CID

71309489

Registration numbers

Properties

Product Information

Mol. Weight

mol wt 191.99 by atom % calculation

Isotopic Purity

99 atom % 13C

Empirical Formula (Hill Notation)

13C14H10

Certificate of Analysis

Download link

Physical Property

Mass Shift

M+14

Melting Point

98-100 °C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

Sigma Aldrich

703125

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.

TRC

P294803

Labelled polycyclic aromatic hydrocarbons as micropollutants.

Molecule Details

References

PubChem Literature

From Data Sources

• Junghans, M., et al.: Aquat. Toxicol., 76, 93 (2000)

• Incardona, J., et al.: Toxicol. Appl. Pharmacol., 196, 191 (2000)

• Di Toro, D., et al.: Environ. Toxicol. Chem., 19, 1971 (2000)

• Vines, C., et al.: Aquat. Toxicol., 51, 225 (2000)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

Phenanthrene-13C14菲-13C14Phenanthrene-[U-13C][3]Helicene-[U-13C]Ravatite-13C14NSC 26256-[U-13C]

IUPAC name

(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-¹³C₁₄)phenanthrene

IUPAC Traditional name

(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-¹³C₁₄)phenanthrene

Registration numbers

MDL Number

MFCD12546027

CAS Number

1262770-68-21173018-81-9

PubChem SID

162230187

PubChem CID

71309489

Molecule Details

Sigma Aldrich

703125

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.

TRC

P294803

Labelled polycyclic aromatic hydrocarbons as micropollutants.

References

PubChem Literature

From Data Sources

• Junghans, M., et al.: Aquat. Toxicol., 76, 93 (2000)

• Incardona, J., et al.: Toxicol. Appl. Pharmacol., 196, 191 (2000)

• Di Toro, D., et al.: Environ. Toxicol. Chem., 19, 1971 (2000)

• Vines, C., et al.: Aquat. Toxicol., 51, 225 (2000)

Bioactivity

PubChem BioAssay

Properties

Product Information

Mol. Weight

mol wt 191.99 by atom % calculation

Isotopic Purity

99 atom % 13C

Empirical Formula (Hill Notation)

13C14H10

Certificate of Analysis

Download link

Physical Property

Mass Shift

M+14

Melting Point

98-100 °C

Molecule

ID:135916