(4S)-2-(2-bromophenyl)-5,5-dimethyl-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole

• ChemBase ID: 142889
• Molecular Formular: C14H18BrNO
• Molecular Mass: 296.20282
• Monoisotopic Mass: 295.0571762
• SMILES: CC(C)[C@H]1C(OC(=N1)c1ccccc1Br)(C)C
• Canonical SMILES: CC([C@@H]1N=C(OC1(C)C)c1ccccc1Br)C
• InChI: InChI=1S/C14H18BrNO/c1-9(2)12-14(3,4)17-13(16-12)10-7-5-6-8-11(10)15/h5-9,12H,1-4H3/t12-/m0/s1
• InChIKey: SJKCCGPXYWNYGX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-(2-bromophenyl)-5,5-dimethyl-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S)-2-(2-bromophenyl)-4-isopropyl-5,5-dimethyl-4H-1,3-oxazole
• Synonyms: (S)-2-(2-Bromophenyl)-4-isopropyl-5,5-dimethyl-4,5-dihydrooxazole; (S)-2-(2-溴苯基)-4-异丙基-5,5-二甲基-4,5-二氢噁唑

Database IDs

• PubChem SID: 162237115
• PubChem CID: 71310813

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.577766
• LogD (pH = 7.4): 4.578435
• Log P: 4.5784435
• Molar Refractivity: 73.4312 cm^3
• Polarizability: 28.45159 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.247 g/mL at 25 °C
• Refractive Index: n20/D 1.541
• Optical Rotation: [α]22/D -41.0°, c = 0.5 in chloroform

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H18BrNO

DETAILS

Sigma Aldrich - 720151

Packaging
1 g in glass bottle