| CAS Number | 161082-75-3 |
| Catalog Number | AG001VMG(AGN-PC-0782CQ) |
| Chemical Name | 1,2-Benzenedicarbonitrile, 4-(dodecyloxy)- |
| IUPAC Name | 4-dodecoxybenzene-1,2-dicarbonitrile |
| InChI | InChI=1S/C20H28N2O/c1-2-3-4-5-6-7-8-9-10-11-14-23-20-13-12-18(16-21)19(15-20)17-22/h12-13,15H,2-11,14H2,1H3 |
| InChI Key | SWVGQFFVXRAJRQ-UHFFFAOYSA-N |
| MDL Number | MFCD10567173 |
| Molecular Formula | C20H28N2O |
| Molecular Weight | 312.4491 |
| SMILES | CCCCCCCCCCCCOc1ccc(C#N)c(c1)C#N |
| Synonyms | 4-Dodecyloxyphthalonitrile,
161082-75-3,
4-(Dodecyloxy)phthalonitrile,
ACMC-209dm1,
SCHEMBL11429810,
CTK8B0914,
1,2-Dicyano-4-dodecyloxybenzene,
DTXSID00659890,
KS-000015VI,
ANW-21911,
AKOS015839878,
ZINC100009801,
4-(Dodecyloxy)-1,2-benzenedicarbonitrile,
4-(dodecyloxy)benzene-1,2-dicarbonitrile,
TR-006854,
D2237,
I14-86354,
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| Complexity | 389 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.22g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.457g/mol |
| Monoisotopic Mass | 312.22g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 56.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.9 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302+H312+H332
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Packing Group
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Precautionary statements
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P501-P261-P270-P271-P264-P280-P362+P364-P301+P312+P330-P302+P352+P312-P304+P340+P312
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UN Code
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Certificate of Analysis
Lot Number