(4S)-2-(1-chloro-2-methylpropan-2-yl)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole

• ChemBase ID: 143425
• Molecular Formular: C10H18ClNO
• Molecular Mass: 203.70902
• Monoisotopic Mass: 203.10769188
• SMILES: CC(C)[C@H]1COC(=N1)C(C)(C)CCl
• Canonical SMILES: ClCC(C1=N[C@H](CO1)C(C)C)(C)C
• InChI: InChI=1S/C10H18ClNO/c1-7(2)8-5-13-9(12-8)10(3,4)6-11/h7-8H,5-6H2,1-4H3/t8-/m1/s1
• InChIKey: KKZCAJJMWXCQPL-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-(1-chloro-2-methylpropan-2-yl)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S)-2-(1-chloro-2-methylpropan-2-yl)-4-isopropyl-4,5-dihydro-1,3-oxazole
• Synonyms: (S)-2-(1-Chloro-2-methyl-2-propanyl)-4-isopropyl-4,5-dihydrooxazole; (S)-2-(1-氯-2-甲基-2-丙基)-4-异丙基-4,5-二氢噁唑

Database IDs

• CAS Number: 1199225-39-2
• MDL Number: MFCD16876060
• PubChem SID: 162237645
• PubChem CID: 58510235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1297975
• LogD (pH = 7.4): 3.1316974
• Log P: 3.1317217
• Molar Refractivity: 54.609 cm^3
• Polarizability: 21.66499 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 199.4 °F; 93 °C
• Density: 1.009 g/mL at 25 °C
• Refractive Index: n20/D 1.491
• Optical Rotation: [α]22/D -69.0°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H18ClNO

DETAILS

Sigma Aldrich - 725307

Packaging
1 g in glass bottle