benzyl (propan-2-ylidene)amino carbonate

• ChemBase ID: 149510
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: CC(=NOC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(ON=C(C)C)OCc1ccccc1
• InChI: InChI=1S/C11H13NO3/c1-9(2)12-15-11(13)14-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
• InChIKey: YAECLTQWHQOIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (propan-2-ylidene)amino carbonate
• IUPAC Traditional name: benzyl propan-2-ylideneamino carbonate
• Synonyms: Acetone O-(benzyloxycarbonyl)oxime; 丙酮O-(苄氧基羰基)肟

Database IDs

• CAS Number: 137160-76-0
• MDL Number: MFCD00191697
• PubChem SID: 162243675; 24866448
• PubChem CID: 3521347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6023889
• LogD (pH = 7.4): 2.6024165
• Log P: 2.6024168
• Molar Refractivity: 55.4042 cm^3
• Polarizability: 21.724512 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48 °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

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C=NOCO2CH2C6H5

DETAILS

Sigma Aldrich - 422711

Packaging
10 g in glass bottle