methyl 4-methoxybenzoate

• ChemBase ID: 173982
• Molecular Formular: C9H10O3
• Molecular Mass: 167.16655484
• Monoisotopic Mass: 167.06634902
• SMILES: c1cc(ccc1[13C](=O)OC)OC
• Canonical SMILES: COc1ccc(cc1)[13C](=O)OC
• InChI: InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3/i9+1
• InChIKey: DDIZAANNODHTRB-QBZHADDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxybenzoate
• IUPAC Traditional name: methyl anisate
• Synonyms: 4-Methoxy-benzoic-carboxy-13C Acid Methyl Ester; Methyl 4-Methoxy-[7-13C]-benzoate

Database IDs

• CAS Number: 93627-95-3
• PubChem SID: 164229892
• PubChem CID: 45039838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8190515
• LogD (pH = 7.4): 1.8190515
• Log P: 1.8190515
• Molar Refractivity: 44.5465 cm^3
• Polarizability: 17.273012 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Crystalline Solid