4-(2H-1,3-benzodioxol-5-yl)benzoic acid

• ChemBase ID: 42286
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: C(=O)(c1ccc(c2cc3c(OCO3)cc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H10O4/c15-14(16)10-3-1-9(2-4-10)11-5-6-12-13(7-11)18-8-17-12/h1-7H,8H2,(H,15,16)
• InChIKey: QZKDXSOKZHLFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)benzoic acid
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)benzoic acid
• Synonyms: 4-(1,3-Benzodioxol-5-yl)benzenecarboxylic acid

Database IDs

• CAS Number: 193151-97-2
• MDL Number: MFCD03426480
• PubChem SID: 162047049
• PubChem CID: 2756679

CALCULATED PROPERTIES

• Acid pKa: 4.0702624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4591358
• LogD (pH = 7.4): -0.21610616
• Log P: 2.9012876
• Molar Refractivity: 64.2173 cm^3
• Polarizability: 26.054316 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278 °C; 276-278°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%