benzenecarbonimidoyl cyanide

• ChemBase ID: 150541
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1ccc(cc1)/C(=N/O)/C#N
• Canonical SMILES: O/N=C(/c1ccccc1)\C#N
• InChI: InChI=1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H
• InChIKey: MJCQFBKIFDVTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenecarbonimidoyl cyanide
• IUPAC Traditional name: phoxim
• Synonyms: 2-Hydroxyimino-2-phenylacetonitrile, mixture of syn and anti; 2-羟亚氨基-2-苯乙腈，顺反异构体混合物

Database IDs

• CAS Number: 825-52-5
• EC Number: 212-546-9
• MDL Number: MFCD00035803
• PubChem SID: 162244702; 24863397
• PubChem CID: 5464219

CALCULATED PROPERTIES

• Acid pKa: 7.2923155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7176585
• LogD (pH = 7.4): 1.3687112
• Log P: 1.7245828
• Molar Refractivity: 41.0567 cm^3
• Polarizability: 15.253093 Å^3
• Polar Surface Area: 56.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5C(=NOH)CN

DETAILS

Sigma Aldrich - 375691

Packaging
5 g in glass bottle