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4-Methyl-5-nitro-2-vinylbenzonitrile structure
4-Methyl-5-nitro-2-vinylbenzonitrile structure

4-Methyl-5-nitro-2-vinylbenzonitrile

Iupac Name:methyl 3-[3,8,13,18-tetrakis(2-methoxy-2-oxoethyl)-7,12,17-tris(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-2-yl]propanoate
CAS No.: 10170-03-3
Molecular Weight:942.972
Modify Date.: 2022-02-11 11:03
1. Names and Identifiers
1.1 Name
4-Methyl-5-nitro-2-vinylbenzonitrile
1.2 CAS No.
10170-03-3
1.3 CID
66288
1.4 Molecular Formula
C6H13NS (isomer)
1.5 Inchi
InChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-34-27(11-15-43(55)63-3)31(19-47(59)67-7)39(51-34)24-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)23-35-26(10-14-42(54)62-2)30(18-46(58)66-6)38(50-35)21-33(25)49-37/h21-24,49-50H,9-20H2,1-8H3
1.6 InChkey
KBKZLUAVUDHBNV-UHFFFAOYSA-N
1.7 Canonical Smiles
COC(=O)CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CC(=O)OC)CCC(=O)OC)C(=C4CCC(=O)OC)CC(=O)OC)C(=C3CCC(=O)OC)CC(=O)OC)CC(=O)OC
1.8 Isomers Smiles
COC(=O)CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CC(=O)OC)CCC(=O)OC)C(=C4CCC(=O)OC)CC(=O)OC)C(=C3CCC(=O)OC)CC(=O)OC)CC(=O)OC
2. Properties
3.1 Melting point
291-292°C
3.1 Refractive index
1.56
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
942.35300
3.1 PSA
266.70000
3.1 logP
1.23890
3. Safety and Handling
4.1 Safety Statements
safetyDesc
4.1 WGK Germany
3
4. Computational chemical data
  • Molecular Weight: 942.972g/mol
  • Molecular Formula: C6H13NS
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.6
  • Exact Mass: 942.35348165
  • Monoisotopic Mass: 942.35348165
  • Complexity: 1770
  • Rotatable Bond Count: 28
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 18
  • Topological Polar Surface Area: 268
  • Heavy Atom Count: 68
  • Defined Atom Stereocenter Count: 0
  • 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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