4-(cyclohex-2-en-1-yloxy)benzoic acid

• ChemBase ID: 138847
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c1cc(ccc1C(=O)O)OC1CCCC=C1
• Canonical SMILES: OC(=O)c1ccc(cc1)OC1CCCC=C1
• InChI: InChI=1S/C13H14O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h2,4,6-9,11H,1,3,5H2,(H,14,15)
• InChIKey: PDVBRFKIRWATOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohex-2-en-1-yloxy)benzoic acid
• IUPAC Traditional name: 4-(cyclohex-2-en-1-yloxy)benzoic acid
• Synonyms: 4-(2-Cyclohexenyloxy)benzoic acid; 4-(2-环己烯氧基)苯甲酸

Database IDs

• CAS Number: 7355-51-3
• EC Number: 230-882-4
• MDL Number: MFCD00152366
• PubChem SID: 162233098
• PubChem CID: 96210

CALCULATED PROPERTIES

• Molar Refractivity: 61.7542 cm^3
• Polarizability: 23.406496 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.352948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.891257
• LogD (pH = 7.4): 0.14259368
• Log P: 3.0664139

PROPERTIES

Physical Property

• Melting Point: 182-185 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C13H14O3