2-hydroxy-3-(prop-2-en-1-yl)benzaldehyde

• ChemBase ID: 16560
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(c(c(ccc1)C=O)O)CC=C
• Canonical SMILES: C=CCc1cccc(c1O)C=O
• InChI: InChI=1S/C10H10O2/c1-2-4-8-5-3-6-9(7-11)10(8)12/h2-3,5-7,12H,1,4H2
• InChIKey: INLWEXRRMUMHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(prop-2-en-1-yl)benzaldehyde
• IUPAC Traditional name: 2-hydroxy-3-(prop-2-en-1-yl)benzaldehyde
• Synonyms: 3-Allylsalicylaldehyde; 3-Allyl-2-hydroxybenzaldehyde; 3-Allyl-2-hydroxy-benzaldehyde; 3-Allylsalicylaldehyde; 3-Allyl-2-hydroxybenzaldehyde; 3-烯丙基-2-羟基苯甲醛; 3-烯丙基水杨醛

Database IDs

• CAS Number: 24019-66-7
• MDL Number: MFCD00037364
• PubChem SID: 160979867; 24882772
• PubChem CID: 141062

CALCULATED PROPERTIES

• Acid pKa: 8.210638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.129915
• LogD (pH = 7.4): 3.0687966
• Log P: 3.1307535
• Molar Refractivity: 48.9102 cm^3
• Polarizability: 18.107077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45°C
• Flash Point: 106 °C; 106.7°C; 107°C(225°F); 222.8 °F
• Density: 1.099; 1.099 g/mL at 25 °C(lit.)
• Refractive Index: 1.5645; n20/D 1.5645

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH2=CHCH2C6H3(OH)CHO

DETAILS

Apollo Scientific Ltd - OR7500T

A synthetic intermediate for flavone synthesis.

Sigma Aldrich - 636339

Packaging
1, 5 g in glass bottle