tert-butyl[chloro(phenyl)-λ4-sulfanylidene]amine

• ChemBase ID: 128528
• Molecular Formular: C10H14ClNS
• Molecular Mass: 215.74286
• Monoisotopic Mass: 215.05354813
• SMILES: CC(C)(C)/N=S(/c1ccccc1)\Cl
• Canonical SMILES: CC(/N=S(/c1ccccc1)\Cl)(C)C
• InChI: InChI=1S/C10H14ClNS/c1-10(2,3)12-13(11)9-7-5-4-6-8-9/h4-8H,1-3H3
• InChIKey: RZJYQVFWNHEPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[chloro(phenyl)-λ^4-sulfanylidene]amine
• IUPAC Systematic name: N-(1,1-dimethylethyl)benzenesulfinimidoyl chloride
• IUPAC Traditional name: tert-butyl[chloro(phenyl)-λ^4-sulfanylidene]amine
• Synonyms: N-tert-butylphenylsulfinimidoyl chloride; N-tert-butylbenzenesulfinimidoyl chloride; N-tert-Butylbenzenesulfinimidoyl chloride

Database IDs

• CAS Number: 49591-20-0
• PubChem SID: 162222835
• PubChem CID: 11367903
• Chemspider ID: 9542820
• Wikipedia Title: N-tert-Butylbenzenesulfinimidoyl_chloride

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9843316
• LogD (pH = 7.4): 2.9919655
• Log P: 2.9920638
• Molar Refractivity: 61.5352 cm^3
• Polarizability: 23.782463 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Benzene, THF, DCM; slightly soluble in toluene; Decomposes in water
• Apperance: Yellow to deep yellow-red crystals or powder
• Melting Point: 51–53 °C
• Boiling Point: 112–116 °C (0.5 mm Hg)

Safety Information

• UN Number: 3261
• Risk Statements: R34
• GHS Pictograms: GHS corrosion
• GHS Signal Word: Danger
• Main Hazard: Corrosive
• GHS Hazard statements: 290, 314
• GHS Precautionary statements: 234, 260, 264, 280, 304+340, 301+330+331, 305+351+338, 303+361+353, 310, 363, 405