5-chloro-2-propoxybenzoic acid

• ChemBase ID: 37321
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(cc(c(cc1)OCCC)C(=O)O)Cl
• Canonical SMILES: CCCOc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C10H11ClO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)
• InChIKey: GOGHQODAPOZTFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-propoxybenzoic acid
• IUPAC Traditional name: 5-chloro-2-propoxybenzoic acid
• Synonyms: 5-Chloro-2-propoxybenzoic acid

Database IDs

• MDL Number: MFCD02729207
• PubChem SID: 161000628
• PubChem CID: 4350239

CALCULATED PROPERTIES

• Acid pKa: 3.5200546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98414624
• LogD (pH = 7.4): -0.41276637
• Log P: 2.9565325
• Molar Refractivity: 53.8548 cm^3
• Polarizability: 20.774473 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.404

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%