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165459-74-5

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Basic Information
CAS No.: 165459-74-5
Name: 3,4,5-TRIMETHOXYBENZYLISOCYANIDE
Molecular Structure:
Molecular Structure of 165459-74-5 (3,4,5-TRIMETHOXYBENZYLISOCYANIDE)
Formula: C11H13NO3
Molecular Weight: 207.23
Synonyms: 3,4,5-Trimethoxybenzylisocyanide;
PSA: 27.69000
LogP: 1.36240
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    3,4,5-TRIMETHOXYBENZYLISOCYANIDE

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    3,4,5-TRIMETHOXYBENZYLISOCYANIDE

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    5-(isocyanomethyl)-1,2,3-trimethoxybenzene

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Specification

The Benzene, 5-(isocyanomethyl)-1, 2, 3-trimethoxy-, with the CAS registry number 165459-74-5, is also known as 3, 4, 5-Trimethoxybenzylisocyanide. This chemical's molecular formula is C11H13NO3 and molecular weight is 207.23. What's more, its IUPAC name is 5-(Isocyanomethyl)-1, 2, 3-trimethoxybenzene.

Physical properties about Benzene, 5-(isocyanomethyl)-1, 2, 3-trimethoxy- are: (1)XLogP3: 1.1; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 4; (4)Rotatable Bond Count: 4; (5)Exact Mass: 207.089543; (6)MonoIsotopic Mass: 207.089543; (7)Topological Polar Surface Area: 32; (8)Heavy Atom Count: 15; (9)Formal Charge: 0; (10)Complexity: 221; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1; (17)Feature 3D Acceptor Count: 3; (18)Feature 3D Ring Count: 1; (19)Effective Rotor Count: 4; (20)Conformer Sampling RMSD: 0.6; (21)CID Conformer Count: 14.

You can still convert the following datas into molecular structure:
(1) SMILES: [C-]#[N+]Cc1cc(OC)c(OC)c(OC)c1
(2) InChI: InChI=1/C11H13NO3/c1-12-7-8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,7H2,2-4H3
(3) InChIKey: POGKDRXRTUOFAJ-UHFFFAOYAN