methyl 4-(4-formylphenyl)benzoate

• ChemBase ID: 91720
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: O(C(=O)c1ccc(cc1)c1ccc(cc1)C=O)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)C=O
• InChI: InChI=1S/C15H12O3/c1-18-15(17)14-8-6-13(7-9-14)12-4-2-11(10-16)3-5-12/h2-10H,1H3
• InChIKey: URINKTWOCVLGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-formylphenyl)benzoate
• IUPAC Traditional name: methyl 4-(4-formylphenyl)benzoate
• Synonyms: Methyl 4'-formyl[1,1'-biphenyl]-4-carboxylate; 4′-Formylbiphenyl-4-carboxylic acid methyl ester; Methyl 4-(4-formylphenyl)benzoate; 4′-甲酰基联苯-4-羧酸甲酯; 4-(4-甲酰苯基)苯甲酸甲酯

Database IDs

• CAS Number: 70916-89-1
• MDL Number: MFCD04039123
• PubChem SID: 24883729; 162078419
• PubChem CID: 4321323

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: 27.605871 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 37/38-41-50/53
• Safety Statements: 26-36/37/39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C15H12O3

DETAILS

Sigma Aldrich - 650099

Packaging
1, 5 g in glass bottle