4-propoxybenzoic acid

• ChemBase ID: 25649
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(c1ccc(cc1)OCCC)O
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: GDFUWFOCYZZGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxybenzoic acid
• IUPAC Traditional name: 4-propoxybenzoic acid
• Synonyms: 4-Propoxybenzoic acid; 4-n-Propoxybenzoic acid; 4-Propoxybenzoic acid; 4-n-Propoxybenzoic acid; 4-正丙氧基苯甲酸

Database IDs

• CAS Number: 5438-19-7
• MDL Number: MFCD00013989
• Beilstein Number: 2208387
• PubChem SID: 160988956; 24862649
• PubChem CID: 138500

CALCULATED PROPERTIES

• Acid pKa: 4.3625093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1862103
• LogD (pH = 7.4): -0.56412894
• Log P: 2.3524878
• Molar Refractivity: 49.05 cm^3
• Polarizability: 18.860773 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146 °C(lit.); 145-147°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3CH2CH2OC6H4CO2H

DETAILS

Sigma Aldrich - 366390

Packaging
5 g in glass bottle