2-phenoxybutanoic acid

• ChemBase ID: 21735
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C(Oc1ccccc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccccc1
• InChI: InChI=1S/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
• InChIKey: TVSPPYGAFOVROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxybutanoic acid
• IUPAC Traditional name: 2-phenoxy-butyric acid
• Synonyms: 2-Phenoxybutanoic acid; α-PHENOXYBUTYRIC ACID

Database IDs

• CAS Number: 13794-14-4
• EC Number: 237-449-9
• MDL Number: MFCD00002666
• PubChem SID: 160985042
• PubChem CID: 57987

CALCULATED PROPERTIES

• Acid pKa: 3.8802605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76011753
• LogD (pH = 7.4): -0.8388331
• Log P: 2.3848445
• Molar Refractivity: 47.6237 cm^3
• Polarizability: 18.88984 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• RTECS: ET5956250
• TSCA Listed: false

DETAILS

MP Biomedicals - 05205497

MP Biomedicals Rare Chemical collection