3-(propan-2-yloxy)benzoic acid

• ChemBase ID: 21889
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(c1cc(OC(C)C)ccc1)O
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C10H12O3/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
• InChIKey: QPVBLLQBUNVSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 3-isopropoxybenzoic acid
• Synonyms: 3-Isopropoxybenzoic acid

Database IDs

• CAS Number: 60772-67-0
• MDL Number: MFCD01922170
• PubChem SID: 160985196
• PubChem CID: 586709

CALCULATED PROPERTIES

• Acid pKa: 3.8377917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58083624
• LogD (pH = 7.4): -0.9980781
• Log P: 2.2465405
• Molar Refractivity: 48.9448 cm^3
• Polarizability: 18.861164 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false