4-(prop-2-en-1-yloxy)benzaldehyde

• ChemBase ID: 25917
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O=Cc1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)C=O
• InChI: InChI=1S/C10H10O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h2-6,8H,1,7H2
• InChIKey: TYNJQOJWNMZQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yloxy)benzaldehyde
• IUPAC Traditional name: 4-(prop-2-en-1-yloxy)benzaldehyde
• Synonyms: 4-(Allyloxy)benzaldehyde; 4-Allyloxybenzaldehyde; 4-烯丙氧基苯甲醛

Database IDs

• CAS Number: 40663-68-1
• EC Number: 255-027-2
• MDL Number: MFCD00014133
• Beilstein Number: 2206924
• PubChem SID: 160989224; 24878731
• PubChem CID: 95942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2593267
• LogD (pH = 7.4): 2.2593267
• Log P: 2.2593267
• Molar Refractivity: 48.2679 cm^3
• Polarizability: 18.17994 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-152 °C/18 mmHg(lit.); 150-152°C/18mm
• Flash Point: >110°C(230°F)
• Density: 1.058; 1.058 g/mL at 25 °C(lit.)
• Refractive Index: 1.5695; n20/D 1.568(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38; 43
• Safety Statements: 26-37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H317
• GHS Precautionary statements: P280; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: H2C=CHCH2OC6H4CHO

DETAILS

Sigma Aldrich - 544396

Packaging
10, 50 g in glass bottle