methyl 2-formylbenzoate

• ChemBase ID: 39890
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C(=O)(c1c(C=O)cccc1)OC
• Canonical SMILES: COC(=O)c1ccccc1C=O
• InChI: InChI=1S/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3
• InChIKey: YRMODRRGEUGHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-formylbenzoate
• IUPAC Traditional name: methyl 2-formylbenzoate
• Synonyms: Methyl 2-formylbenzoate; Methyl 2-formylbenzenecarboxylate

Database IDs

• CAS Number: 4122-56-9
• MDL Number: MFCD00204231
• PubChem SID: 161003197
• PubChem CID: 243003

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: 16.658339 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Boiling Point: 76 °C @ 0.1mm Hg; 76°C/0.1mm
• Hydrophobicity(logP): 1.688

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; 95%; 95+%; 97%