4-(cyclopropylmethoxy)benzoic acid

• ChemBase ID: 262203
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(c1ccc(OCC2CC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCC1CC1
• InChI: InChI=1S/C11H12O3/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2,(H,12,13)
• InChIKey: UGWIDAVJFWSASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethoxy)benzoic acid
• IUPAC Traditional name: 4-(cyclopropylmethoxy)benzoic acid
• Synonyms: 4-(cyclopropylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD11156580
• PubChem SID: 164318113
• PubChem CID: 22645301

CALCULATED PROPERTIES

• Acid pKa: 4.3621044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0870816
• LogD (pH = 7.4): -0.66318774
• Log P: 2.2537348
• Molar Refractivity: 51.7194 cm^3
• Polarizability: 19.97625 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 2.997

Product Information

• Purity: 95%