cyano(diphenoxymethylidene)amine

• ChemBase ID: 77911
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: O(c1ccccc1)/C(=N\C#N)/Oc1ccccc1
• Canonical SMILES: N#C/N=C(\Oc1ccccc1)/Oc1ccccc1
• InChI: InChI=1S/C14H10N2O2/c15-11-16-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10H
• InChIKey: SLIKWVTWIGHFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano(diphenoxymethylidene)amine
• IUPAC Traditional name: cyano(diphenoxymethylidene)amine
• Synonyms: Diphenyl N-cyanocarbonimidate; Diphenyl cyanocarbonimidate; Diphenyl N-cyanocarbonimidate 97%; N-氰基羰亚胺二苯基酯; N-氰亚胺代碳酸二苯酯

Database IDs

• CAS Number: 79463-77-7
• EC Number: 427-300-8
• MDL Number: MFCD00010380
• Beilstein Number: 4254248
• PubChem SID: 24856845; 24866834; 162104391
• PubChem CID: 688090

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.07461
• Log P: 4.07461
• Molar Refractivity: 66.5043 cm^3
• Polarizability: 25.514763 Å^3
• Polar Surface Area: 54.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.07461

PROPERTIES

Physical Property

• Melting Point: 155-158 °C(lit.); 155-158°C; 157-161 °C

Safety Information

• Storage Warning: Irritant/Harmful; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 41-52/53
• Safety Statements: 26-36/37; 26-39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H318-H402-H412
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280I-P273-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: ≥97.0% (CHN); 97%
• Grade: purum
• Linear Formula: NCN=C(OC6H5)2

DETAILS

Sigma Aldrich - 278971

Application
Reagent for the synthesis of oxadiazoles.1
Packaging
10 g in glass bottle

Sigma Aldrich - 42907

Other Notes
Reagent for preparing various heterocyclic compounds, e.g. 1,2,4-triazoles with hydrazines1,2,3,4