2-(4-butoxyphenyl)acetic acid

• ChemBase ID: 152778
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: CCCCOc1ccc(cc1)CC(=O)O
• Canonical SMILES: CCCCOc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
• InChIKey: KLJMYYFCWBVKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butoxyphenyl)acetic acid
• IUPAC Traditional name: acetic acid, (p-butoxyphenyl)-
• Synonyms: 4-(n-Butoxy)phenylacetic acid; 4-Butoxyphenylacetic acid; 4-正丁氧基-苯基乙酸; 4-丁氧基苯乙酸

Database IDs

• CAS Number: 4547-57-3
• EC Number: 224-904-1
• MDL Number: MFCD00016832
• Beilstein Number: 1105534
• PubChem SID: 24852264; 162246921
• PubChem CID: 78304

CALCULATED PROPERTIES

• Acid pKa: 4.065836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3308363
• LogD (pH = 7.4): -0.34287795
• Log P: 2.777222
• Molar Refractivity: 57.7024 cm^3
• Polarizability: 22.56178 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-85 °C; 87-89°C

Safety Information

• RTECS: AF6945000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98+%
• Ignition Residue: ≤0.1%
• Empirical Formula (Hill Notation): C12H16O3

DETAILS

Sigma Aldrich - 20442

Packaging
10 g in glass bottle