2-Nitrobenzyl tosylate

HCID 561663CAS 20444-09-1

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Basic information

Standard SMILES: Cc1ccc(S(=O)(=O)OCc2ccccc2[N+](=O)[O-])cc1
InChIKey: MCVVDMSWCQUKEV-UHFFFAOYSA-N
Molecular formula: C14H13NO5S
Average molar mass: 307.32 g/mol
Monoisotopic mass: 307.05144369

Names & identifiers

Preferred name: 2-Nitrobenzyl tosylate
IUPAC: (2-nitrophenyl)methyl 4-methylbenzenesulfonate
English name: 2-Nitrobenzyl p-toluenesulfonate
Molecular formula: C14H13NO5S
Molecular weight: 307.32

Names & synonyms

2-nitrobenzyl tosylate20444-09-1DTXSID00340110RefChem:264328DTXCID80291191(2-nitrophenyl)methyl 4-methylbenzene-1-sulfonate(2-nitrophenyl)methyl 4-methylbenzenesulfonate2-Nitrobenzyl 4-methylbenzenesulfonateo-nitrobenzyl tosylateSCHEMBL59186Benzenemethanol, 2-nitro-, 4-methylbenzenesulfonateAKOS022009639

Show more names

2-Nitrobenzyl p-toluenesulfonateBenzenemethanol, 2-nitro-, 1-(4-methylbenzenesulfonate)

2-Nitrobenzyl 4-methylbenzenesulfonate #EN300-37153115Benzenemethanol, 2-nitro-, 4-methylbenzenesulfonate (ester)

Database identifiers

CAS: 20444-09-1
PubChem CID: 561663
DTXSID: DTXSID00340110
Nikkaji: J752.496J

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 97.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 445

Physicochemical properties

Boiling point: 476 · 476.0±33.0 °C(Predicted)
Density: 1.357 · 1.357±0.06 g/cm3(Predicted)
InChI: InChI=1S/C14H13NO5S/c1-11-6-8-13(9-7-11)21(18,19)20-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
InChIKey: MCVVDMSWCQUKEV-UHFFFAOYSA-N
SMILES: S(C1C=CC(C)=CC=1)(=O)(=O)OCC1C=CC=CC=1N(=O)=O