methyl 3-formylbenzoate

• ChemBase ID: 69635
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C(=O)(c1cc(ccc1)C=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)C=O
• InChI: InChI=1S/C9H8O3/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-6H,1H3
• InChIKey: UVSBCUAQEZINCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formylbenzoate
• IUPAC Traditional name: methyl 3-formylbenzoate
• Synonyms: Methyl benzaldehyde-3-carboxylate; Methyl 3-formylbenzoate; 3-(Methoxycarbonyl)benzaldehyde; Methyl 3-formylbenzoate; 3-甲醛苯甲酸甲酯; 3-甲酰苯甲酸甲酯

Database IDs

• CAS Number: 52178-50-4
• MDL Number: MFCD00189379
• Beilstein Number: 2690668
• PubChem SID: 162035361; 24871377
• PubChem CID: 639145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6892251
• LogD (pH = 7.4): 1.6892251
• Log P: 1.6892251
• Molar Refractivity: 44.6673 cm^3
• Polarizability: 16.655727 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C; 48-52°C
• Hydrophobicity(logP): 1.688

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%
• Empirical Formula (Hill Notation): C9H8O3

DETAILS

Sigma Aldrich - 47749

Packaging
1 g in poly tube
5 g in poly bottle