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56-49-5 molecular structure
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16-methylpentacyclo[11.6.1.02,11.05,10.017,20]icosa-1,3,5,7,9,11,13,15,17(20)-nonaene

ChemBase ID: 104329
Molecular Formular: C21H16
Molecular Mass: 268.35174
Monoisotopic Mass: 268.12520051
SMILES and InChIs

SMILES:
Cc1c2CCc3c4ccc5ccccc5c4cc(cc1)c23
Canonical SMILES:
Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1
InChI:
InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
InChIKey:
PPQNQXQZIWHJRB-UHFFFAOYSA-N

Cite this record

CBID:104329 http://www.chembase.cn/molecule-104329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
16-methylpentacyclo[11.6.1.02,11.05,10.017,20]icosa-1,3,5,7,9,11,13,15,17(20)-nonaene
16-methylpentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosa-1,3,5,7,9,11,13,15,17(20)-nonaene
IUPAC Traditional name
methylcholanthrene
Synonyms
3-Methylcholanthrene
3-Methylcholanthrene solution
3-Methylcholanthrene
20-METHYLCHOLANTHRENE
3-methyl-1,2-dihydrocyclopenta[ij]tetraphene
3-METHYLCHOLANTHRENE
3-MC
1,2-Dihydro-3-methyl-benz[j]aceanthrylene
20-Methylcholanthrene
3-甲基胆蒽
3-甲基胆蒽 溶液
CAS Number
56-49-5
EC Number
200-835-2
200-276-4
MDL Number
MFCD00003704
Beilstein Number
1913890
PubChem SID
162092471
24852812
24867823
24870167
PubChem CID
1674

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.018214  LogD (pH = 7.4) 6.018214 
Log P 6.018214  Molar Refractivity 88.73 cm3
Polarizability 37.93682 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Benzene expand Show data source
Ether expand Show data source
Toluene expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
166-169°C expand Show data source
170-173°C expand Show data source
178-180 °C(lit.) expand Show data source
179-180 expand Show data source
Boiling Point
280 °C/80 mmHg(lit.) expand Show data source
280 deg. C at 80 mm Hg expand Show data source
280°C/80 mmHg expand Show data source
280-282°C/80mm expand Show data source
Flash Point
23 °F expand Show data source
-5 °C expand Show data source
Density
1.28 g/ml expand Show data source
Vapor Pressure
3.8 x 10-6 mm Hg (estimated) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
FZ3675000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
45 expand Show data source
45-53 expand Show data source
R:25-40 expand Show data source
R:45 expand Show data source
Safety Statements
16-36/37 expand Show data source
53-36/37/39-45 expand Show data source
S:46-36/37/39 expand Show data source
S:53-36/37/39-45 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
H350-H413 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
P210-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Concentration
100 ng/μL in acetonitrile expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Packaging
ampule of 50 mg expand Show data source
Empirical Formula (Hill Notation)
C21H16 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02199873 external link
Purity: ≥98%
Carcinogen used to induce transformation of cultured cells; used to induce fibrosarcomas and skin carcinomas in laboratory animals.
MP Biomedicals - 02155498 external link
(3-Methylcholanthrene) Yellow crystals. POSSIBLE CARCINOGEN!
Sigma Aldrich - 213942 external link
Biochem/physiol Actions
Carcinogen used to induce transformation of cultured cells; used to induce fibrosarcomas and skin carcinomas in laboratory animals.
Packaging
100, 250 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Crowe, N.Y., et al., A critical role for natural killer T cells in immunosurveillance of methylcholanthrene-induced sarcomas. J. Exp. Med. 196, 119-127, (2002)
  • • Hirai, K., et al., Clonal evolution and progression of 20-methylcholanthrene-induced squamous cell carcinoma of mouse epidermis as revealed by DNA instability and other malignancy markers. Eur. J. Histochem. 45, 319-332, (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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