[cyano(phenyl)methylidene]amino (4-methoxyphenyl)methyl carbonate

• ChemBase ID: 146935
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: COc1ccc(cc1)COC(=O)O/N=C(\C#N)/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)COC(=O)O/N=C(/c1ccccc1)\C#N
• InChI: InChI=1S/C17H14N2O4/c1-21-15-9-7-13(8-10-15)12-22-17(20)23-19-16(11-18)14-5-3-2-4-6-14/h2-10H,12H2,1H3
• InChIKey: IPRBOQUKBZNCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [cyano(phenyl)methylidene]amino (4-methoxyphenyl)methyl carbonate
• IUPAC Traditional name: [cyano(phenyl)methylidene]amino (4-methoxyphenyl)methyl carbonate
• Synonyms: MOZ-ON; 2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile; 2-(4-甲氧基苄氧羰基氧亚氨基)-2-苯乙腈

Database IDs

• CAS Number: 59577-32-1
• MDL Number: MFCD00134481
• Beilstein Number: 3006152
• PubChem SID: 162241127; 24863563
• PubChem CID: 9640797

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.053569
• LogD (pH = 7.4): 4.053569
• Log P: 4.053569
• Molar Refractivity: 82.9076 cm^3
• Polarizability: 31.826973 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-115 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CH3OC6H4CH2OCO2N=C(C6H5)CN

DETAILS

Sigma Aldrich - 378607

Packaging
5 g in poly bottle