ethyl 3-formylbenzoate

• ChemBase ID: 297693
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: CCOC(=O)c1cccc(c1)C=O
• Canonical SMILES: CCOC(=O)c1cccc(c1)C=O
• InChI: InChI=1S/C10H10O3/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-7H,2H2,1H3
• InChIKey: XZYGRRSTJVFZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-formylbenzoate
• IUPAC Traditional name: ethyl 3-formylbenzoate
• Synonyms: 3-Ethoxycarbonylbenzaldehyde; 3-Formylbenzoic acid ethyl ester; Ethyl 3-formylbenzoate; 3-甲酰基苯甲酸乙酯

Database IDs

• CAS Number: 33745-47-0
• MDL Number: MFCD08064275
• PubChem SID: 180683224
• PubChem CID: 11084437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0460331
• LogD (pH = 7.4): 2.0460331
• Log P: 2.0460331
• Molar Refractivity: 49.4159 cm^3
• Polarizability: 18.490778 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%