methyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

• ChemBase ID: 149216
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: COC(=O)[C@@H]1COC(=N1)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1COC(=N1)c1ccccc1
• InChI: InChI=1S/C11H11NO3/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m0/s1
• InChIKey: DVPGDAXTDJUMAS-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
• Synonyms: Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate; (S)-(+)-4,5-二氢-2-苯基-4-噁唑羧酸甲酯

Database IDs

• CAS Number: 78715-83-0
• MDL Number: MFCD02683520
• PubChem SID: 162243384; 24873861
• PubChem CID: 11074512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6442986
• LogD (pH = 7.4): 1.6443024
• Log P: 1.6443024
• Molar Refractivity: 53.936 cm^3
• Polarizability: 20.990732 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131-132 °C/2 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.2 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.55(lit.)
• Optical Rotation: [α]20/D +118°, c = 1 in ethanol

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H11NO3

DETAILS

Sigma Aldrich - 516058

Packaging
5 mL in glass bottle