| CAS Number | 82651-72-7 |
| Catalog Number | AG003F43(AGN-PC-0WG3K7) |
| Chemical Name | 2-(Benzenesulfonylmethyl)benzonitrile |
| IUPAC Name | 2-(benzenesulfonylmethyl)benzonitrile |
| InChI | InChI=1S/C14H11NO2S/c15-10-12-6-4-5-7-13(12)11-18(16,17)14-8-2-1-3-9-14/h1-9H,11H2 |
| InChI Key | MDVRSLRSVHAHNX-UHFFFAOYSA-N |
| MDL Number | MFCD06797158 |
| Molecular Formula | C14H11NO2S |
| Molecular Weight | 257.3076 |
| SMILES | N#CC1=CC=CC=C1CS(=O)(C2=CC=CC=C2)=O |
| Synonyms | 82651-72-7,
2-(Phenylsulfonylmethyl)benzonitrile,
2-(Benzenesulfonylmethyl)benzonitrile,
2-((Phenylsulfonyl)methyl)benzonitrile,
ACMC-209ppo,
2-Cyanobenzyl Phenyl Sulfone,
SCHEMBL11243084,
CTK5E9907,
DTXSID30659949,
2-Phenylsulfonylmethyl)benzonitrile,
ANW-37594,
MFCD06797158,
ZINC44076077,
AKOS009166199,
2-[(Benzenesulfonyl)methyl]benzonitrile,
TC-126339,
P1456,
2-[(Phenylsulfonyl)methyl]benzonitrile, AldrichCPR,
2- BENZONITRILE,
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| Complexity | 409 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.307g/mol |
| Monoisotopic Mass | 257.051g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302+H312+H332-H315-H319
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Packing Group
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Precautionary statements
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P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
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UN Code
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Certificate of Analysis
Lot Number