methyl 4-(3-formylphenyl)benzoate

• ChemBase ID: 91719
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: O=Cc1cccc(c1)c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cccc(c1)C=O
• InChI: InChI=1S/C15H12O3/c1-18-15(17)13-7-5-12(6-8-13)14-4-2-3-11(9-14)10-16/h2-10H,1H3
• InChIKey: AQDLVJIWBSWMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-formylphenyl)benzoate
• IUPAC Traditional name: methyl 4-(3-formylphenyl)benzoate
• Synonyms: Methyl 3'-formyl[1,1'-biphenyl]-4-carboxylate; 4-(3-Formylphenyl)benzoic acid methyl ester; Methyl 4-(3-formylphenyl)benzoate; 4-(3-甲酰基苯基)苯甲酸甲酯

Database IDs

• CAS Number: 221021-36-9
• MDL Number: MFCD04039122
• PubChem SID: 24883589; 162078418
• PubChem CID: 4321386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3364506
• LogD (pH = 7.4): 3.3364506
• Log P: 3.3364506
• Molar Refractivity: 69.8035 cm^3
• Polarizability: 27.605171 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H12O3

DETAILS

Sigma Aldrich - 648515

Packaging
1, 5 g in glass bottle