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Benzene,(1-nitro-1-propen-1-yl)- structure
Benzene,(1-nitro-1-propen-1-yl)- structure

Benzene,(1-nitro-1-propen-1-yl)-

Iupac Name:[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,
8,9,11,12,14,15,
16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CAS No.:52-21-1
Molecular Weight:402.4807
1. Names and Identifiers
1.1 Name
Benzene,(1-nitro-1-propen-1-yl)-
1.2 Synonyms

(1-Nitro-allyl)-benzene 25236-39-9 Benzene, (1-nitropropenyl)- (8CI) Benzene,(1-nitro-1-propenyl)- (9CI) b-Methyl-a-nitrostyrene DTXSID40419273 J-500250 NSC 141638 NSC141638 ZINC16955048

1.3 CAS No.
52-21-1
1.4 CID
5834
1.5 EINECS(EC#)
296-364-5
1.6 Molecular Formula
C11H18IN (isomer)
1.7 Inchi
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
1.8 InChkey
LRJOMUJRLNCICJ-JZYPGELDSA-N
1.9 Canonical Smiles
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O
1.10 Isomers Smiles
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O
2. 3D Conformer
3. Properties
3.1 Density
1.398
3.2 Melting Point
240-244 °C
3.3 Refractive Index
112 ° (C=1, Dioxane)
3.4 Flash Point
208.1°C
4. Safety and Handling
4.1 Risk Statements
R25
4.2 Safety Statements
S45
4.3 Transport
UN 2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:402.4807g/mol
  • Molecular Formula:C11H18IN
  • XLogP3-AA:2.4
  • Exact Mass:402.204239
  • Monoisotopic Mass:402.204239
  • Complexity:827
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:101
  • Heavy Atom Count:29
  • 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
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