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

• ChemBase ID: 137924
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: CC1=N[C@H](CO1)Cc1ccccc1
• Canonical SMILES: CC1=N[C@H](CO1)Cc1ccccc1
• InChI: InChI=1S/C11H13NO/c1-9-12-11(8-13-9)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m0/s1
• InChIKey: XFGDWXDHKJEUEA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-benzyl-2-methyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S)-4-benzyl-2-methyl-4,5-dihydro-1,3-oxazole
• Synonyms: (S)-(-)-4-Benzyl-2-methyl-2-oxazoline; (S)-(-)-4-苄基-2-甲基-2-噁唑啉

Database IDs

• CAS Number: 75866-72-7
• MDL Number: MFCD00191778
• PubChem SID: 162232184
• PubChem CID: 5325154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0199473
• LogD (pH = 7.4): 2.0271037
• Log P: 2.0271957
• Molar Refractivity: 51.7043 cm^3
• Polarizability: 20.230991 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 221 °C(lit.)
• Flash Point: 101 °C; 213.8 °F
• Density: 1.05 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)
• Optical Rotation: [α]22/D -50°, c = 2 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H13NO