Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed 1   > 1H-Benzimidazol-2-amine,N,1-dimethyl-N-nitroso-(9CI)
164656-23-9 structure

1H-Benzimidazol-2-amine,N,1-dimethyl-N-nitroso-(9CI)

Iupac Name:(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,
11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,
4-f]quinoline-1-carboxamide
CAS No.:164656-23-9
Molecular Weight:528.529719
Molecular Formula:C24H31NO12 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17?,19+,21+,24-,25+/m0/s1
InChkey
JWJOTENAMICLJG-QWBYCMEYSA-N
Canonical Smiles
CC12CCC3C(C1CCC2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CCC5C3(C=CC(=O)N5)C
Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)
(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C
Properties
Density
1.528
Melting Point
242-250℃
Vapour
0mmHg at 25°C
Refractive Index
1.523
Flash Point
274.9°C
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:528.529719g/mol
  • Molecular Formula:C24H31NO12
  • XLogP3-AA:5.4
  • Exact Mass:528.221147
  • Monoisotopic Mass:528.221147
  • Complexity:964
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:58.2
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-27-87465837
  • Fax:86-27-87772287
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:86-311-66600578
  • Fax:86-311-66600576
  • Tel:86-21-60542966
  • Fax:86-21-61916468
  • Tel:86-20-18102838259
  • Fax:86-0755-23229476
Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-27-87465837
  • Fax:86-27-87772287
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:86-311-66600578
  • Fax:86-311-66600576
  • Tel:86-21-60542966
  • Fax:86-21-61916468
  • Tel:86-20-18102838259
  • Fax:86-0755-23229476
 
<