2-[4-(methoxycarbonyl)phenyl]acetic acid

• ChemBase ID: 289934
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O=C(O)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C10H10O4/c1-14-10(13)8-4-2-7(3-5-8)6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: TXZVCDJZNRCDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methoxycarbonyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(methoxycarbonyl)phenyl]acetic acid
• Synonyms: 2-(4-(Methoxycarbonyl)phenyl)acetic acid

Database IDs

• CAS Number: 22744-12-3
• PubChem SID: 180675465
• PubChem CID: 10797879

CALCULATED PROPERTIES

• Acid pKa: 3.7385435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14709608
• LogD (pH = 7.4): -1.6750606
• Log P: 1.6144711
• Molar Refractivity: 49.3909 cm^3
• Polarizability: 18.988735 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%