N'-hydroxybenzenecarboximidamide

• ChemBase ID: 84359
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: N(=C(\c1ccccc1)/N)/O
• Canonical SMILES: O/N=C(/c1ccccc1)\N
• InChI: InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)
• InChIKey: MXOQNVMDKHLYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxybenzenecarboximidamide; (Z)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: N'-hydroxybenzenecarboximidamide; (Z)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: N'-Hydroxybenzenecarboximidamide; Benzamidoxime; N'-Hydroxybenzimidamide; N'-hydroxybenzenecarboximidamide; N-Hydroxybenzamide; Benzamide oxime; 苯甲羟肟酸; 苄氨肟

Database IDs

• CAS Number: 613-92-3
• EC Number: 210-361-8
• MDL Number: MFCD00031485; MFCD00474011
• PubChem SID: 162071475
• PubChem CID: 7259353

CALCULATED PROPERTIES

• Acid pKa: 9.976193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2662421
• LogD (pH = 7.4): 0.8106495
• Log P: 0.89053255
• Molar Refractivity: 39.0802 cm^3
• Polarizability: 14.635066 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60°C; 74-78 °C
• Partition Coefficient: 1.465

Safety Information

• Storage Warning: Irritant
• RTECS: CV6920000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H8N2O

DETAILS

Sigma Aldrich - 717436

Packaging
1 g in glass bottle