(Z)-N'-hydroxy-2-methylbenzene-1-carboximidamide

• ChemBase ID: 32156
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=N\O)(/c1c(cccc1)C)\N
• Canonical SMILES: O/N=C(/c1ccccc1C)\N
• InChI: InChI=1S/C8H10N2O/c1-6-4-2-3-5-7(6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
• InChIKey: UAKAWWHOQNNATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-methylbenzene-1-carboximidamide; N'-hydroxy-2-methylbenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-methylbenzene-1-carboximidamide; N'-hydroxy-2-methylbenzenecarboximidamide
• Synonyms: 2-Methylbenzamide oxime; N-Hydroxy-2-methyl-benzamidine; 2-Methylbenzamide oxime; N'-hydroxy-2-methylbenzenecarboximidamide; N-羟基-2-甲基苯甲脒

Database IDs

• CAS Number: 1056156-96-7; 40312-14-9
• MDL Number: MFCD00052090; MFCD00655169
• PubChem SID: 160995463
• PubChem CID: 5752321

CALCULATED PROPERTIES

• Acid pKa: 10.257249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2077426
• LogD (pH = 7.4): 1.4000533
• Log P: 1.4039539
• Molar Refractivity: 44.1214 cm^3
• Polarizability: 16.471867 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148 °C; 81 - 83°C
• Partition Coefficient: 1.761
• Hydrophobicity(logP): 1.523

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H10N2O

DETAILS

Sigma Aldrich - 709794

Packaging
1 g in glass bottle