5-methyl-3-phenyl-1,2-oxazole-4-carbaldehyde

• ChemBase ID: 80466
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c(c2ccccc2)c(c(o1)C)C=O
• Canonical SMILES: O=Cc1c(C)onc1c1ccccc1
• InChI: InChI=1S/C11H9NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: SMSBKEHQYUYAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-1,2-oxazole-4-carbaldehyde
• IUPAC Traditional name: 5-methyl-3-phenyl-1,2-oxazole-4-carbaldehyde
• Synonyms: 5-Methyl-3-phenylisoxazole-4-carboxaldehyde; 5-methyl-3-phenyl-4-isoxazolecarbaldehyde; 5-Methyl-3-phenylisoxazole-4-carboxaldehyde; 5-甲基-3-苯基-4-异噁唑甲醛; 5-甲基-3-苯基异恶唑-4-甲醛

Database IDs

• CAS Number: 87967-95-1
• MDL Number: MFCD02677714
• PubChem SID: 162067586
• PubChem CID: 2776144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2829292
• LogD (pH = 7.4): 2.2829306
• Log P: 2.2829306
• Molar Refractivity: 53.9979 cm^3
• Polarizability: 20.930645 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°C; 51-53°C; 51-54 °C
• Boiling Point: 110-112°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Irritant/Light Sensitive/Moisture Sensitive/Store under inert gas/Keep Cold; Moisture & Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H9NO2

DETAILS

Sigma Aldrich - 699683

Packaging
1 g in glass bottle