tert-butyl N-[(4-methylbenzenesulfonyl)methyl]carbamate

• ChemBase ID: 140269
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: Cc1ccc(cc1)S(=O)(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H19NO4S/c1-10-5-7-11(8-6-10)19(16,17)9-14-12(15)18-13(2,3)4/h5-8H,9H2,1-4H3,(H,14,15)
• InChIKey: WJECUHBEAHRZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-methylbenzenesulfonyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-methylbenzenesulfonyl)methyl]carbamate
• Synonyms: N-Boc-(tosyl)methylamine; (Toluene-4-sulfonylmethyl)carbamic acid, tert-butyl ester; N-Boc-(p-tosyl)methanamine; tert-Butyl tosylmethylcarbamate; 甲苯磺酰基甲基氨基甲酸叔丁酯; N-Boc-(甲苯磺酰)甲胺; (甲苯-4-磺酰基甲基)氨基甲酸叔丁酯; N-Boc-(-对甲苯磺酰基)甲胺

Database IDs

• CAS Number: 433335-00-3
• MDL Number: MFCD09842844
• PubChem SID: 162234513
• PubChem CID: 10149431

CALCULATED PROPERTIES

• Polarizability: 29.215178 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.722317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1309695
• LogD (pH = 7.4): 2.1309676
• Log P: 2.1309695
• Molar Refractivity: 72.6729 cm^3

PROPERTIES

Physical Property

• Melting Point: 115-119 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H19NO4S

DETAILS

Sigma Aldrich - 687006

Packaging
1, 5 g in glass bottle