(Z)-4-tert-butyl-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 101876
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=N\O)(/c1ccc(C(C)(C)C)cc1)\N
• Canonical SMILES: O/N=C(/c1ccc(cc1)C(C)(C)C)\N
• InChI: InChI=1S/C11H16N2O/c1-11(2,3)9-6-4-8(5-7-9)10(12)13-14/h4-7,14H,1-3H3,(H2,12,13)
• InChIKey: QUCZBZUPJKDIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-tert-butyl-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-4-tert-butyl-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 4-tert-Butyl-N-hydroxybenzenecarboximidamide; 4-tert-Butylbenzamidoxime; 4-(tert-butyl)-N'-hydroxybenzenecarboximidamide; 4-叔丁基苯脒肟

Database IDs

• CAS Number: 175204-39-4
• MDL Number: MFCD00052466; MFCD00082855
• PubChem SID: 162088553
• PubChem CID: 9566184

CALCULATED PROPERTIES

• Acid pKa: 10.39303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2366576
• LogD (pH = 7.4): 2.4318318
• Log P: 2.4355888
• Molar Refractivity: 57.7461 cm^3
• Polarizability: 21.996502 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%