3-(2H-1,3-benzodioxol-5-yl)benzoic acid

• ChemBase ID: 30572
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: C(=O)(c1cc(c2cc3c(OCO3)cc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H10O4/c15-14(16)11-3-1-2-9(6-11)10-4-5-12-13(7-10)18-8-17-12/h1-7H,8H2,(H,15,16)
• InChIKey: KMYXCUZMLVHANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)benzoic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)benzoic acid
• Synonyms: 3-Benzo[1,3]dioxol-5-yl-benzoic acid

Database IDs

• CAS Number: 24351-56-2
• MDL Number: MFCD03426479
• PubChem SID: 160993879
• PubChem CID: 2756678

CALCULATED PROPERTIES

• Acid pKa: 3.9980502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3899338
• LogD (pH = 7.4): -0.2588997
• Log P: 2.9012876
• Molar Refractivity: 64.2173 cm^3
• Polarizability: 26.05363 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%