4-(oxiran-2-ylmethoxy)benzoic acid

• ChemBase ID: 83094
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O(c1ccc(cc1)C(=O)O)CC1OC1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C10H10O4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2,(H,11,12)
• InChIKey: LQRUKKGYJWLGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxiran-2-ylmethoxy)benzoic acid
• IUPAC Traditional name: 4-(oxiran-2-ylmethoxy)benzoic acid
• Synonyms: 2-[(4-Carboxyphenoxy)methyl]oxirane; 3-(4-Carboxyphenoxy)-1,2-propenoxide; 4-[(Oxiran-2-yl)methoxy]benzoic acid

Database IDs

• CAS Number: 35217-95-9
• MDL Number: MFCD06203455
• PubChem SID: 162070213
• PubChem CID: 19753063

CALCULATED PROPERTIES

• Acid pKa: 4.3587093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1446191
• LogD (pH = 7.4): -1.6050602
• Log P: 1.314424
• Molar Refractivity: 48.5221 cm^3
• Polarizability: 18.873058 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic